HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12172",
"results": [
{
"id": "mp-754933",
"created_at": "2022-09-04T14:45:35.667929Z",
"structure_string": "Sm1 Tl1 O2\n1.0\n6.593512 -1.805784 0.000000\n6.593512 1.805784 0.000000\n6.098956 0.000000 3.088363\nSm Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n0.225297 0.225297 0.225297 O\n0.774703 0.774703 0.774703 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"O"
],
"chemical_system": "O-Sm-Tl",
"density": 8.732319362271216,
"density_atomic": 0.054389999308628395,
"volume": 73.5429316206195,
"volume_molar": 11.072147153060637,
"formula_full": "Sm1 Tl1 O2",
"formula_reduced": "SmTlO2",
"formula_anonymous": "ABC2",
"energy": -27.4649687,
"energy_per_atom": -6.866242175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.0909687,
"band_gap": 1.7217000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.190000Z",
"spacegroup": 166
},
{
"id": "mp-1221359",
"created_at": "2022-09-04T14:45:35.674124Z",
"structure_string": "Na4 W6 Se2 O28\n1.0\n-3.676647 -6.368139 0.026641\n-3.721685 6.394142 -0.013321\n0.025596 0.044334 -12.509597\nNa W Se O\n4 6 2 28\ndirect\n0.494045 0.004480 0.245197 Na\n0.504902 0.500691 0.245657 Na\n0.489564 0.995520 0.745197 Na\n0.004211 0.499309 0.745657 Na\n0.823930 0.163914 0.502925 W\n0.336893 0.174112 0.504657 W\n0.833712 0.661833 0.502997 W\n0.660016 0.836086 0.002925 W\n0.162782 0.825888 0.004657 W\n0.171879 0.338167 0.002997 W\n0.004459 0.996585 0.731263 Se\n0.007875 0.003415 0.231263 Se\n0.753213 0.875654 0.495113 O\n0.117525 0.242654 0.493559 O\n0.124401 0.878295 0.492516 O\n0.877558 0.124346 0.995113 O\n0.874871 0.757346 0.993559 O\n0.246106 0.121705 0.992516 O\n0.542556 0.091556 0.550342 O\n0.543267 0.457261 0.544457 O\n0.909403 0.452735 0.545595 O\n0.450999 0.908444 0.050342 O\n0.086005 0.542739 0.044457 O\n0.456667 0.547265 0.045595 O\n0.332730 0.667340 0.341871 O\n0.665391 0.332660 0.841871 O\n0.251313 0.119036 0.672234 O\n0.888977 0.751285 0.672624 O\n0.874035 0.119725 0.675135 O\n0.132277 0.880964 0.172234 O\n0.137692 0.248715 0.172624 O\n0.754311 0.880275 0.175135 O\n0.697441 0.349818 0.154840 O\n0.347623 0.650182 0.654840 O\n0.779875 0.186395 0.366176 O\n0.393797 0.199097 0.364793 O\n0.794840 0.604160 0.364951 O\n0.593479 0.813605 0.866176 O\n0.194700 0.800903 0.864793 O\n0.190680 0.395840 0.864951 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"W",
"Se",
"O"
],
"chemical_system": "Na-O-Se-W",
"density": 5.063789314747921,
"density_atomic": 0.06773238599420643,
"volume": 590.5594408474175,
"volume_molar": 8.891080199825103,
"formula_full": "Na4 W6 Se2 O28",
"formula_reduced": "Na2W3SeO14",
"formula_anonymous": "AB2C3D14",
"energy": -293.75390996,
"energy_per_atom": -7.343847749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.88990996,
"band_gap": 0.0234999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.902000Z",
"spacegroup": 9
},
{
"id": "mp-601348",
"created_at": "2022-09-04T14:45:35.676544Z",
"structure_string": "Lu4 P8 H16 N4 O28\n1.0\n10.993712 0.000000 0.000000\n0.000000 7.734019 0.000000\n0.000000 2.434135 8.403867\nLu P H N O\n4 8 16 4 28\ndirect\n0.399615 0.764348 0.756407 Lu\n0.899615 0.235652 0.743593 Lu\n0.600385 0.235652 0.243593 Lu\n0.100385 0.764348 0.256407 Lu\n0.400381 0.871986 0.323910 P\n0.900381 0.128014 0.176090 P\n0.599619 0.128014 0.676090 P\n0.099619 0.871986 0.823910 P\n0.365751 0.566267 0.188354 P\n0.865751 0.433733 0.311646 P\n0.634249 0.433733 0.811646 P\n0.134249 0.566267 0.688354 P\n0.297812 0.157937 0.049289 H\n0.797812 0.842063 0.450711 H\n0.702188 0.842063 0.950711 H\n0.202188 0.157937 0.549289 H\n0.415582 0.177487 0.925665 H\n0.915582 0.822513 0.574335 H\n0.584418 0.822513 0.074335 H\n0.084418 0.177487 0.425665 H\n0.283601 0.099120 0.879419 H\n0.783601 0.900880 0.620581 H\n0.716399 0.900880 0.120581 H\n0.216399 0.099120 0.379419 H\n0.297489 0.322671 0.868161 H\n0.797489 0.677329 0.631839 H\n0.702511 0.677329 0.131839 H\n0.202511 0.322671 0.368161 H\n0.322771 0.191178 0.931145 N\n0.822771 0.808822 0.568855 N\n0.677229 0.808822 0.068855 N\n0.177229 0.191178 0.431145 N\n0.407449 0.850420 0.501239 O\n0.907449 0.149580 0.998761 O\n0.592551 0.149580 0.498761 O\n0.092551 0.850420 0.001239 O\n0.228380 0.927841 0.757048 O\n0.728380 0.072159 0.742952 O\n0.771620 0.072159 0.242952 O\n0.271620 0.927841 0.257048 O\n0.385175 0.678119 0.016658 O\n0.885175 0.321881 0.483342 O\n0.614825 0.321881 0.983342 O\n0.114825 0.678119 0.516658 O\n0.502699 0.001397 0.772696 O\n0.002699 0.998603 0.727304 O\n0.497301 0.998603 0.227304 O\n0.997301 0.001397 0.272696 O\n0.569512 0.614973 0.771488 O\n0.069512 0.385027 0.728512 O\n0.430488 0.385027 0.228512 O\n0.930488 0.614973 0.271488 O\n0.268716 0.545785 0.740188 O\n0.768716 0.454215 0.759812 O\n0.731284 0.454215 0.259812 O\n0.231284 0.545785 0.240188 O\n0.431898 0.675581 0.300379 O\n0.931898 0.324419 0.199621 O\n0.568102 0.324419 0.699621 O\n0.068102 0.675581 0.800379 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Lu",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Lu-N-O-P",
"density": 3.4110318981781345,
"density_atomic": 0.08396967831937613,
"volume": 714.5436448117833,
"volume_molar": 7.171804013700005,
"formula_full": "Lu4 P8 H16 N4 O28",
"formula_reduced": "LuP2H4NO7",
"formula_anonymous": "ABC2D4E7",
"energy": -427.2357001,
"energy_per_atom": -7.120595001666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.5557001,
"band_gap": 4.999899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.318000Z",
"spacegroup": 14
},
{
"id": "mp-559452",
"created_at": "2022-09-04T14:45:35.682433Z",
"structure_string": "Na40 Li8 P16 O64\n1.0\n10.263710 0.000000 0.000000\n0.000000 10.276902 0.000000\n0.000000 0.000000 14.920998\nNa Li P O\n40 8 16 64\ndirect\n0.722412 0.503166 0.997759 Na\n0.722412 0.503166 0.502241 Na\n0.243030 0.757578 0.395118 Na\n0.222412 0.996834 0.497759 Na\n0.777588 0.003166 0.997759 Na\n0.725071 0.753686 0.136760 Na\n0.984260 0.509623 0.112740 Na\n0.984260 0.509623 0.387260 Na\n0.277588 0.496834 0.002241 Na\n0.274929 0.246314 0.863240 Na\n0.066236 0.267713 0.250000 Na\n0.515740 0.009623 0.387260 Na\n0.016788 0.786189 0.250000 Na\n0.566236 0.232287 0.750000 Na\n0.274929 0.246314 0.636760 Na\n0.933764 0.732287 0.750000 Na\n0.225071 0.746314 0.863240 Na\n0.774929 0.253686 0.363240 Na\n0.484260 0.990377 0.887260 Na\n0.015740 0.490377 0.612740 Na\n0.483212 0.286189 0.250000 Na\n0.433764 0.767713 0.250000 Na\n0.756970 0.242422 0.604882 Na\n0.756970 0.242422 0.895118 Na\n0.516788 0.713811 0.750000 Na\n0.256970 0.257578 0.395118 Na\n0.774929 0.253686 0.136760 Na\n0.983212 0.213811 0.750000 Na\n0.222412 0.996834 0.002241 Na\n0.777588 0.003166 0.502241 Na\n0.515740 0.009623 0.112740 Na\n0.743030 0.742422 0.604882 Na\n0.743030 0.742422 0.895118 Na\n0.256970 0.257578 0.104882 Na\n0.015740 0.490377 0.887260 Na\n0.277588 0.496834 0.497759 Na\n0.225071 0.746314 0.636760 Na\n0.725071 0.753686 0.363240 Na\n0.484260 0.990377 0.612740 Na\n0.243030 0.757578 0.104882 Na\n0.995734 0.010005 0.360155 Li\n0.995734 0.010005 0.139845 Li\n0.504266 0.510005 0.360155 Li\n0.495734 0.489995 0.860155 Li\n0.504266 0.510005 0.139845 Li\n0.495734 0.489995 0.639845 Li\n0.004266 0.989995 0.860155 Li\n0.004266 0.989995 0.639845 Li\n0.747746 0.979592 0.750000 P\n0.247746 0.520408 0.250000 P\n0.505268 0.251187 0.500755 P\n0.494732 0.748813 0.499245 P\n0.494732 0.748813 0.000755 P\n0.274962 0.997177 0.750000 P\n0.752254 0.479592 0.750000 P\n0.505268 0.251187 0.999245 P\n0.005268 0.248813 0.000755 P\n0.994732 0.751187 0.500755 P\n0.725038 0.002823 0.250000 P\n0.994732 0.751187 0.999245 P\n0.225038 0.497177 0.750000 P\n0.005268 0.248813 0.499245 P\n0.252254 0.020408 0.250000 P\n0.774962 0.502823 0.250000 P\n0.869608 0.680402 0.468332 O\n0.394430 0.147682 0.511009 O\n0.124496 0.611782 0.750000 O\n0.605570 0.852318 0.011009 O\n0.534564 0.318201 0.907442 O\n0.041114 0.856065 0.431684 O\n0.190499 0.007044 0.837071 O\n0.541114 0.643935 0.568316 O\n0.894430 0.352318 0.011009 O\n0.784044 0.330325 0.750000 O\n0.188351 0.454801 0.333901 O\n0.958886 0.143935 0.568316 O\n0.399717 0.502527 0.250000 O\n0.351429 0.865665 0.750000 O\n0.875504 0.388218 0.250000 O\n0.394430 0.147682 0.988991 O\n0.648571 0.134335 0.250000 O\n0.190499 0.007044 0.662929 O\n0.309501 0.507044 0.662929 O\n0.369608 0.819598 0.968332 O\n0.605570 0.852318 0.488991 O\n0.965436 0.818201 0.907442 O\n0.105570 0.647682 0.988991 O\n0.458886 0.356065 0.068316 O\n0.311649 0.954801 0.333901 O\n0.630392 0.180402 0.468332 O\n0.690499 0.492956 0.337071 O\n0.541114 0.643935 0.931684 O\n0.130392 0.319598 0.531668 O\n0.690499 0.492956 0.162929 O\n0.811649 0.545199 0.666099 O\n0.688351 0.045199 0.833901 O\n0.465436 0.681799 0.092558 O\n0.600283 0.497473 0.750000 O\n0.965436 0.818201 0.592558 O\n0.458886 0.356065 0.431684 O\n0.309501 0.507044 0.837071 O\n0.465436 0.681799 0.407442 O\n0.284044 0.169675 0.250000 O\n0.369608 0.819598 0.531668 O\n0.869608 0.680402 0.031668 O\n0.105570 0.647682 0.511009 O\n0.958886 0.143935 0.931684 O\n0.851429 0.634335 0.250000 O\n0.534564 0.318201 0.592558 O\n0.630392 0.180402 0.031668 O\n0.100283 0.002527 0.250000 O\n0.375504 0.111782 0.750000 O\n0.715956 0.830325 0.750000 O\n0.188351 0.454801 0.166099 O\n0.148571 0.365665 0.750000 O\n0.811649 0.545199 0.833901 O\n0.809501 0.992956 0.162929 O\n0.688351 0.045199 0.666099 O\n0.624496 0.888218 0.250000 O\n0.034564 0.181799 0.092558 O\n0.894430 0.352318 0.488991 O\n0.034564 0.181799 0.407442 O\n0.809501 0.992956 0.337071 O\n0.130392 0.319598 0.968332 O\n0.215956 0.669675 0.250000 O\n0.311649 0.954801 0.166099 O\n0.899717 0.997473 0.750000 O\n0.041114 0.856065 0.068316 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Na",
"Li",
"P",
"O"
],
"chemical_system": "Li-Na-O-P",
"density": 2.632061902840293,
"density_atomic": 0.08132901449304326,
"volume": 1573.854064233729,
"volume_molar": 7.404664617588749,
"formula_full": "Na40 Li8 P16 O64",
"formula_reduced": "Na5Li(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -800.33622424,
"energy_per_atom": -6.252626751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -756.36822424,
"band_gap": 4.876,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.082000Z",
"spacegroup": 62
},
{
"id": "mp-1182878",
"created_at": "2022-09-04T14:45:35.688501Z",
"structure_string": "Al1 Cd1 Cu3 Se4\n1.0\n5.866680 0.000000 0.000000\n0.000000 5.866680 0.000000\n0.000000 0.000000 5.866680\nAl Cd Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.238141 0.238141 0.238141 Se\n0.761859 0.761859 0.238141 Se\n0.238141 0.761859 0.761859 Se\n0.761859 0.238141 0.761859 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Al",
"Cd",
"Cu",
"Se"
],
"chemical_system": "Al-Cd-Cu-Se",
"density": 5.311502273762277,
"density_atomic": 0.04457232710759744,
"volume": 201.91900634386963,
"volume_molar": 13.510940870245735,
"formula_full": "Al1 Cd1 Cu3 Se4",
"formula_reduced": "AlCdCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -35.46249559,
"energy_per_atom": -3.940277287777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.57449559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.021064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.400000Z",
"spacegroup": 215
},
{
"id": "mp-1080129",
"created_at": "2022-09-04T14:45:36.114247Z",
"structure_string": "Sm3 Sn3 Rh3\n1.0\n3.795583 -6.574142 0.000000\n3.795583 6.574142 0.000000\n0.000000 0.000000 3.997078\nSm Sn Rh\n3 3 3\ndirect\n0.408418 0.408418 0.500000 Sm\n0.591582 0.000000 0.500000 Sm\n0.000000 0.591582 0.500000 Sm\n0.743337 0.743337 0.000000 Sn\n0.256663 0.000000 0.000000 Sn\n0.000000 0.256663 0.000000 Sn\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sm-Sn",
"density": 9.289546139547687,
"density_atomic": 0.04511825735958695,
"volume": 199.4757893300512,
"volume_molar": 13.347458683974162,
"formula_full": "Sm3 Sn3 Rh3",
"formula_reduced": "SmSnRh",
"formula_anonymous": "ABC",
"energy": -56.10726681,
"energy_per_atom": -6.234140756666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.10726681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.352000Z",
"spacegroup": 189
},
{
"id": "mp-1194654",
"created_at": "2022-09-04T14:45:36.190897Z",
"structure_string": "Hg8 H32 C8 N4 Cl20\n1.0\n7.338830 0.000000 0.000000\n0.000000 10.724719 0.000000\n0.000000 7.056834 16.642274\nHg H C N Cl\n8 32 8 4 20\ndirect\n0.878247 0.500325 0.347735 Hg\n0.378247 0.499675 0.152265 Hg\n0.121753 0.499675 0.652265 Hg\n0.621753 0.500325 0.847735 Hg\n0.383078 0.656165 0.403142 Hg\n0.883078 0.343835 0.096858 Hg\n0.616922 0.343835 0.596858 Hg\n0.116922 0.656165 0.903142 Hg\n0.271732 0.067211 0.318226 H\n0.771732 0.932789 0.181774 H\n0.728268 0.932789 0.681774 H\n0.228268 0.067211 0.818226 H\n0.143618 0.206098 0.299503 H\n0.643618 0.793902 0.200497 H\n0.856382 0.793902 0.700497 H\n0.356382 0.206098 0.799503 H\n0.943670 0.057617 0.414847 H\n0.443670 0.942383 0.085153 H\n0.056330 0.942383 0.585153 H\n0.556330 0.057617 0.914847 H\n0.060247 0.919643 0.401950 H\n0.560247 0.080357 0.098050 H\n0.939753 0.080357 0.598050 H\n0.439753 0.919643 0.901950 H\n0.931132 0.039027 0.320873 H\n0.431132 0.960973 0.179127 H\n0.068868 0.960973 0.679127 H\n0.568868 0.039027 0.820873 H\n0.323054 0.044388 0.455559 H\n0.823054 0.955612 0.044441 H\n0.676946 0.955612 0.544441 H\n0.176946 0.044388 0.955559 H\n0.190415 0.196288 0.432125 H\n0.690415 0.803712 0.067875 H\n0.809585 0.803712 0.567875 H\n0.309585 0.196288 0.932125 H\n0.402080 0.201848 0.381390 H\n0.902080 0.798152 0.118610 H\n0.597920 0.798152 0.618610 H\n0.097920 0.201848 0.881390 H\n0.017530 0.025549 0.372748 C\n0.517530 0.974451 0.127252 C\n0.982470 0.974451 0.627252 C\n0.482470 0.025549 0.872748 C\n0.281685 0.140536 0.408110 C\n0.781685 0.859464 0.091890 C\n0.718315 0.859464 0.591890 C\n0.218315 0.140536 0.908110 C\n0.182702 0.112491 0.344216 N\n0.682702 0.887509 0.155784 N\n0.817298 0.887509 0.655784 N\n0.317298 0.112491 0.844216 N\n0.020887 0.718916 0.300702 Cl\n0.520887 0.281084 0.199298 Cl\n0.979113 0.281084 0.699298 Cl\n0.479113 0.718916 0.800702 Cl\n0.790068 0.279252 0.438814 Cl\n0.290068 0.720748 0.061186 Cl\n0.209932 0.720748 0.561186 Cl\n0.709932 0.279252 0.938814 Cl\n0.546954 0.597906 0.269445 Cl\n0.046954 0.402094 0.230555 Cl\n0.453046 0.402094 0.730555 Cl\n0.953046 0.597906 0.769445 Cl\n0.495198 0.881402 0.349701 Cl\n0.995198 0.118598 0.150299 Cl\n0.504802 0.118598 0.650299 Cl\n0.004802 0.881402 0.849701 Cl\n0.264298 0.438851 0.479092 Cl\n0.764298 0.561149 0.020908 Cl\n0.735702 0.561149 0.520908 Cl\n0.235702 0.438851 0.979092 Cl\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.1669527195712885,
"density_atomic": 0.05496763843152235,
"volume": 1309.861621391944,
"volume_molar": 10.955793139089046,
"formula_full": "Hg8 H32 C8 N4 Cl20",
"formula_reduced": "Hg2H8C2NCl5",
"formula_anonymous": "AB2C2D5E8",
"energy": -300.03804532999993,
"energy_per_atom": -4.167195074027777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.31404533,
"band_gap": 2.7957,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.795000Z",
"spacegroup": 14
},
{
"id": "mp-1195895",
"created_at": "2022-09-04T14:45:36.194484Z",
"structure_string": "Sm8 Co56 B4\n1.0\n8.625706 0.000000 0.000000\n0.000000 8.625706 0.000000\n0.000000 0.000000 11.763788\nSm Co B\n8 56 4\ndirect\n0.224424 0.775576 0.500000 Sm\n0.775576 0.224424 0.500000 Sm\n0.275576 0.275576 0.000000 Sm\n0.724424 0.724424 0.000000 Sm\n0.645361 0.645361 0.500000 Sm\n0.354639 0.354639 0.500000 Sm\n0.854639 0.145361 0.000000 Sm\n0.145361 0.854639 0.000000 Sm\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.116609 Co\n0.000000 0.000000 0.616609 Co\n0.500000 0.500000 0.883391 Co\n0.000000 0.000000 0.383391 Co\n0.181943 0.818057 0.253579 Co\n0.818057 0.181943 0.253579 Co\n0.318057 0.318057 0.753579 Co\n0.681943 0.681943 0.753579 Co\n0.818057 0.181943 0.746421 Co\n0.181943 0.818057 0.746421 Co\n0.681943 0.681943 0.246421 Co\n0.318057 0.318057 0.246421 Co\n0.401481 0.598519 0.295502 Co\n0.598519 0.401481 0.295502 Co\n0.098519 0.098519 0.795502 Co\n0.901481 0.901481 0.795502 Co\n0.598519 0.401481 0.704498 Co\n0.401481 0.598519 0.704498 Co\n0.901481 0.901481 0.204498 Co\n0.098519 0.098519 0.204498 Co\n0.139654 0.536459 0.321186 Co\n0.860346 0.463541 0.321186 Co\n0.360346 0.036459 0.821186 Co\n0.639654 0.963541 0.821186 Co\n0.860346 0.463541 0.678814 Co\n0.139654 0.536459 0.678814 Co\n0.639654 0.963541 0.178814 Co\n0.360346 0.036459 0.178814 Co\n0.536459 0.139654 0.321186 Co\n0.463541 0.860346 0.321186 Co\n0.036459 0.360346 0.821186 Co\n0.963541 0.639654 0.821186 Co\n0.463541 0.860346 0.678814 Co\n0.536459 0.139654 0.678814 Co\n0.963541 0.639654 0.178814 Co\n0.036459 0.360346 0.178814 Co\n0.930834 0.724215 0.373331 Co\n0.069166 0.275785 0.373331 Co\n0.569166 0.224215 0.873331 Co\n0.430834 0.775785 0.873331 Co\n0.069166 0.275785 0.626669 Co\n0.930834 0.724215 0.626669 Co\n0.430834 0.775785 0.126669 Co\n0.569166 0.224215 0.126669 Co\n0.724215 0.930834 0.373331 Co\n0.275785 0.069166 0.373331 Co\n0.224215 0.569166 0.873331 Co\n0.775785 0.430834 0.873331 Co\n0.275785 0.069166 0.626669 Co\n0.724215 0.930834 0.626669 Co\n0.775785 0.430834 0.126669 Co\n0.224215 0.569166 0.126669 Co\n0.877590 0.877590 0.500000 B\n0.122410 0.122410 0.500000 B\n0.622410 0.377590 0.000000 B\n0.377590 0.622410 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sm",
"Co",
"B"
],
"chemical_system": "B-Co-Sm",
"density": 8.625387530643287,
"density_atomic": 0.07769130570546523,
"volume": 875.2588128431532,
"volume_molar": 7.751370253488183,
"formula_full": "Sm8 Co56 B4",
"formula_reduced": "Sm2Co14B",
"formula_anonymous": "AB2C14",
"energy": -472.09895714,
"energy_per_atom": -6.942631722647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.09895714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 73.0476624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.845000Z",
"spacegroup": 136
},
{
"id": "mp-864734",
"created_at": "2022-09-04T14:45:36.224227Z",
"structure_string": "Hf1 In1 Pd2\n1.0\n0.000000 3.298838 3.298838\n3.298838 0.000000 3.298838\n3.298838 3.298838 0.000000\nHf In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"In",
"Pd"
],
"chemical_system": "Hf-In-Pd",
"density": 11.7061385767382,
"density_atomic": 0.055711779392229474,
"volume": 71.79810165169323,
"volume_molar": 10.809456861182127,
"formula_full": "Hf1 In1 Pd2",
"formula_reduced": "HfInPd2",
"formula_anonymous": "ABC2",
"energy": -25.82379811,
"energy_per_atom": -6.4559495275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.82379811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.184000Z",
"spacegroup": 225
},
{
"id": "mp-831259",
"created_at": "2022-09-04T14:45:36.235999Z",
"structure_string": "Li8 Mn8 Si12 O36\n1.0\n7.320284 0.000000 0.000000\n0.000000 10.269909 0.000000\n0.000000 0.000000 12.764510\nLi Mn Si O\n8 8 12 36\ndirect\n0.553810 0.510246 0.158019 Li\n0.553810 0.989754 0.158019 Li\n0.053810 0.010246 0.341981 Li\n0.053810 0.489754 0.341981 Li\n0.946190 0.510246 0.658019 Li\n0.946190 0.989754 0.658019 Li\n0.446190 0.010246 0.841981 Li\n0.446190 0.489754 0.841981 Li\n0.119015 0.565298 0.089950 Mn\n0.119015 0.934702 0.089950 Mn\n0.619015 0.065298 0.410050 Mn\n0.619015 0.434702 0.410050 Mn\n0.380985 0.565298 0.589950 Mn\n0.380985 0.934702 0.589950 Mn\n0.880985 0.065298 0.910050 Mn\n0.880985 0.434702 0.910050 Mn\n0.467134 0.750000 0.028884 Si\n0.145740 0.250000 0.058035 Si\n0.465385 0.250000 0.209048 Si\n0.965385 0.750000 0.290952 Si\n0.645740 0.750000 0.441965 Si\n0.967134 0.250000 0.471116 Si\n0.032866 0.750000 0.528884 Si\n0.354260 0.250000 0.558035 Si\n0.034615 0.250000 0.709048 Si\n0.534615 0.750000 0.790952 Si\n0.854260 0.750000 0.941965 Si\n0.532866 0.250000 0.971116 Si\n0.693862 0.750000 0.034755 O\n0.024629 0.118955 0.045361 O\n0.024629 0.381045 0.045361 O\n0.391176 0.616613 0.082392 O\n0.391176 0.883387 0.082392 O\n0.583734 0.250000 0.097721 O\n0.010947 0.886246 0.232215 O\n0.010947 0.613754 0.232215 O\n0.246017 0.250000 0.174122 O\n0.746017 0.750000 0.325878 O\n0.510947 0.113754 0.267785 O\n0.510947 0.386246 0.267785 O\n0.083734 0.750000 0.402279 O\n0.891176 0.116613 0.417608 O\n0.891176 0.383387 0.417608 O\n0.524629 0.618955 0.454639 O\n0.524629 0.881045 0.454639 O\n0.193862 0.250000 0.465245 O\n0.806138 0.750000 0.534755 O\n0.475371 0.118955 0.545361 O\n0.475371 0.381045 0.545361 O\n0.108824 0.616613 0.582392 O\n0.108824 0.883387 0.582392 O\n0.916266 0.250000 0.597721 O\n0.489053 0.613754 0.732215 O\n0.489053 0.886246 0.732215 O\n0.253983 0.250000 0.674122 O\n0.753983 0.750000 0.825878 O\n0.989053 0.113754 0.767785 O\n0.989053 0.386246 0.767785 O\n0.416266 0.750000 0.902279 O\n0.608824 0.116613 0.917608 O\n0.608824 0.383387 0.917608 O\n0.975371 0.618955 0.954639 O\n0.975371 0.881045 0.954639 O\n0.306138 0.250000 0.965245 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.436488786466401,
"density_atomic": 0.06669316076586698,
"volume": 959.6186365297397,
"volume_molar": 9.029622664220891,
"formula_full": "Li8 Mn8 Si12 O36",
"formula_reduced": "Li2Mn2(SiO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -507.67324725,
"energy_per_atom": -7.93239448828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.59724725,
"band_gap": 2.9985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9992712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.851000Z",
"spacegroup": 62
},
{
"id": "mp-982007",
"created_at": "2022-09-04T14:45:42.209545Z",
"structure_string": "Y1 Tm1 Cu2\n1.0\n0.000000 3.429741 3.429741\n3.429741 0.000000 3.429741\n3.429741 3.429741 0.000000\nY Tm Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tm",
"Cu"
],
"chemical_system": "Cu-Tm-Y",
"density": 7.921714936894986,
"density_atomic": 0.049573093420238565,
"volume": 80.68893272589223,
"volume_molar": 12.148002766237337,
"formula_full": "Y1 Tm1 Cu2",
"formula_reduced": "YTmCu2",
"formula_anonymous": "ABC2",
"energy": -20.17555537,
"energy_per_atom": -5.0438888425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.17555537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.003000Z",
"spacegroup": 225
},
{
"id": "mp-1076247",
"created_at": "2022-09-04T14:45:35.692296Z",
"structure_string": "Ba6 Sr2 Co1 Cu7 O24\n1.0\n5.641419 -5.654113 0.000000\n5.641419 5.654113 0.000000\n0.000000 0.000000 7.969633\nBa Sr Co Cu O\n6 2 1 7 24\ndirect\n0.751866 0.247723 0.249845 Ba\n0.248021 0.248021 0.249698 Ba\n0.247723 0.751866 0.249845 Ba\n0.751866 0.247723 0.750155 Ba\n0.248021 0.248021 0.750302 Ba\n0.247723 0.751866 0.750155 Ba\n0.753112 0.753112 0.251420 Sr\n0.753112 0.753112 0.748580 Sr\n0.503567 0.503567 0.000000 Co\n0.999780 0.999780 0.000000 Cu\n0.000364 0.500645 0.000000 Cu\n0.500645 0.000364 0.000000 Cu\n0.999570 0.999570 0.500000 Cu\n0.999905 0.500025 0.500000 Cu\n0.500025 0.999905 0.500000 Cu\n0.500516 0.500516 0.500000 Cu\n0.992409 0.992409 0.250754 O\n0.992586 0.507587 0.248927 O\n0.507587 0.992586 0.248927 O\n0.505363 0.505363 0.243356 O\n0.992409 0.992409 0.749246 O\n0.992586 0.507587 0.751073 O\n0.507587 0.992586 0.751073 O\n0.505363 0.505363 0.756644 O\n0.748336 0.987440 0.000000 O\n0.743377 0.508305 0.000000 O\n0.251725 0.998526 0.000000 O\n0.258611 0.501879 0.000000 O\n0.750145 0.987671 0.500000 O\n0.747937 0.512419 0.500000 O\n0.249753 0.998063 0.500000 O\n0.252164 0.501944 0.500000 O\n0.998526 0.251725 0.000000 O\n0.987440 0.748336 0.000000 O\n0.501879 0.258611 0.000000 O\n0.508305 0.743377 0.000000 O\n0.998063 0.249753 0.500000 O\n0.987671 0.750145 0.500000 O\n0.501944 0.252164 0.500000 O\n0.512419 0.747937 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 6.162922020216135,
"density_atomic": 0.07867537693207267,
"volume": 508.4182823113195,
"volume_molar": 7.654416152590461,
"formula_full": "Ba6 Sr2 Co1 Cu7 O24",
"formula_reduced": "Ba6Sr2CoCu7O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -237.69243775,
"energy_per_atom": -5.94231094375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.56643775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3525137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.266000Z",
"spacegroup": 38
}
]
}