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_magnetic&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=19",
"results": [
{
"id": "mp-6710",
"created_at": "2022-09-04T14:41:30.908341Z",
"structure_string": "Ba2 Tm1 Cu4 O8\n1.0\n1.943479 -13.732983 0.000000\n1.943479 13.732983 0.000000\n0.000000 0.000000 3.865297\nBa Tm Cu O\n2 1 4 8\ndirect\n0.635228 0.364772 0.500000 Ba\n0.364772 0.635228 0.500000 Ba\n0.500000 0.500000 0.500000 Tm\n0.060115 0.939885 0.000000 Cu\n0.939885 0.060115 0.000000 Cu\n0.212547 0.787453 0.000000 Cu\n0.787453 0.212547 0.000000 Cu\n0.718462 0.281538 0.000000 O\n0.281538 0.718462 0.000000 O\n0.550658 0.449342 0.000000 O\n0.449342 0.550658 0.000000 O\n0.050692 0.949308 0.500000 O\n0.949308 0.050692 0.500000 O\n0.145122 0.854878 0.000000 O\n0.854878 0.145122 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tm",
"density": 6.645830128925235,
"density_atomic": 0.07269987413998484,
"volume": 206.32772996439093,
"volume_molar": 8.283564216912213,
"formula_full": "Ba2 Tm1 Cu4 O8",
"formula_reduced": "Ba2Tm(CuO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -95.29135451,
"energy_per_atom": -6.352756967333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.79535451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.854000Z",
"spacegroup": 65
},
{
"id": "mp-1232125",
"created_at": "2022-09-04T14:41:30.226615Z",
"structure_string": "Dy8 Mg4 S16\n1.0\n3.847302 0.000000 0.000000\n0.000000 12.595748 0.000000\n0.000000 0.000000 13.495556\nDy Mg S\n8 4 16\ndirect\n0.250000 0.117664 0.075005 Dy\n0.750000 0.882336 0.924995 Dy\n0.750000 0.382336 0.575005 Dy\n0.250000 0.617664 0.424995 Dy\n0.250000 0.138482 0.705159 Dy\n0.750000 0.861518 0.294841 Dy\n0.750000 0.361518 0.205159 Dy\n0.250000 0.638482 0.794841 Dy\n0.750000 0.110883 0.452501 Mg\n0.250000 0.889117 0.547499 Mg\n0.250000 0.389117 0.952501 Mg\n0.750000 0.610883 0.047499 Mg\n0.750000 0.009044 0.615191 S\n0.250000 0.990956 0.384809 S\n0.250000 0.490956 0.115191 S\n0.750000 0.509044 0.884809 S\n0.250000 0.027677 0.883533 S\n0.750000 0.972323 0.116467 S\n0.750000 0.472323 0.383533 S\n0.250000 0.527677 0.616467 S\n0.250000 0.225041 0.247526 S\n0.750000 0.774959 0.752474 S\n0.750000 0.274959 0.747526 S\n0.250000 0.725041 0.252474 S\n0.750000 0.262275 0.016270 S\n0.250000 0.737725 0.983730 S\n0.250000 0.237725 0.516270 S\n0.750000 0.762275 0.483730 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"S"
],
"chemical_system": "Dy-Mg-S",
"density": 4.850321831834067,
"density_atomic": 0.04281411864121101,
"volume": 653.9898727016749,
"volume_molar": 14.065782389371314,
"formula_full": "Dy8 Mg4 S16",
"formula_reduced": "Dy2MgS4",
"formula_anonymous": "AB2C4",
"energy": -168.52221758,
"energy_per_atom": -6.018650627857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.47421758,
"band_gap": 1.9814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.771000Z",
"spacegroup": 62
},
{
"id": "mp-5733",
"created_at": "2022-09-04T14:41:31.323754Z",
"structure_string": "Ca12 Si12 O36\n1.0\n7.392901 0.000000 0.000000\n0.000000 7.151407 0.000000\n0.000000 1.553801 15.531097\nCa Si O\n12 12 36\ndirect\n0.124207 0.970136 0.252108 Ca\n0.624207 0.029864 0.247892 Ca\n0.875793 0.029864 0.747892 Ca\n0.375793 0.970136 0.752108 Ca\n0.378310 0.736784 0.102364 Ca\n0.878310 0.263216 0.397636 Ca\n0.621690 0.263216 0.897636 Ca\n0.121690 0.736784 0.602364 Ca\n0.874211 0.740452 0.098813 Ca\n0.374211 0.259548 0.401187 Ca\n0.125789 0.259548 0.901187 Ca\n0.625789 0.740452 0.598813 Ca\n0.123430 0.441876 0.197380 Si\n0.623430 0.558124 0.302620 Si\n0.876570 0.558124 0.802620 Si\n0.376570 0.441876 0.697380 Si\n0.407656 0.230045 0.092051 Si\n0.907656 0.769955 0.407949 Si\n0.592344 0.769955 0.907949 Si\n0.092344 0.230045 0.592051 Si\n0.841031 0.229159 0.092322 Si\n0.341031 0.770841 0.407678 Si\n0.158969 0.770841 0.907678 Si\n0.658969 0.229159 0.592322 Si\n0.944074 0.406869 0.134602 O\n0.444074 0.593131 0.365398 O\n0.055926 0.593131 0.865398 O\n0.555926 0.406869 0.634602 O\n0.303500 0.405956 0.134809 O\n0.803500 0.594044 0.365191 O\n0.696500 0.594044 0.865191 O\n0.196500 0.405956 0.634809 O\n0.624028 0.271151 0.110678 O\n0.124028 0.728849 0.389322 O\n0.375972 0.728849 0.889322 O\n0.875972 0.271151 0.610678 O\n0.124740 0.668579 0.199650 O\n0.624740 0.331421 0.300350 O\n0.123091 0.298194 0.284442 O\n0.875260 0.331421 0.800350 O\n0.373161 0.238051 0.989814 O\n0.873161 0.761949 0.510186 O\n0.626839 0.761949 0.010186 O\n0.126839 0.238051 0.489814 O\n0.876251 0.231701 0.990877 O\n0.376251 0.768299 0.509123 O\n0.123749 0.768299 0.009123 O\n0.623749 0.231701 0.490877 O\n0.612843 0.034397 0.652145 O\n0.112843 0.965603 0.847855 O\n0.387157 0.965603 0.347855 O\n0.887157 0.034397 0.152145 O\n0.139677 0.033981 0.650232 O\n0.639677 0.966019 0.849768 O\n0.860323 0.966019 0.349768 O\n0.360323 0.033981 0.150232 O\n0.376909 0.298194 0.784442 O\n0.876909 0.701806 0.715558 O\n0.623091 0.701806 0.215558 O\n0.375260 0.668579 0.699650 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.818933201864995,
"density_atomic": 0.07307060993655844,
"volume": 821.1235687247357,
"volume_molar": 8.241536187023152,
"formula_full": "Ca12 Si12 O36",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -474.17964742,
"energy_per_atom": -7.902994123666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.44764742,
"band_gap": 4.9087000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.083000Z",
"spacegroup": 14
},
{
"id": "mp-31471",
"created_at": "2022-09-04T14:41:31.092555Z",
"structure_string": "K6 Pb2 Au10\n1.0\n-2.885686 4.314878 10.018611\n2.885686 -4.314878 10.018611\n2.885686 4.314878 -10.018611\nK Pb Au\n6 2 10\ndirect\n0.124482 0.250000 0.874482 K\n0.875518 0.750000 0.125518 K\n0.462228 0.585690 0.876537 K\n0.209153 0.085690 0.123463 K\n0.537772 0.414310 0.123463 K\n0.790847 0.914310 0.876537 K\n0.582425 0.250000 0.332425 Pb\n0.417575 0.750000 0.667575 Pb\n0.681453 0.143938 0.537516 Au\n0.318547 0.856062 0.462484 Au\n0.500000 0.000000 0.500000 Au\n0.106422 0.643938 0.462484 Au\n0.184795 0.684795 0.000000 Au\n0.893578 0.356062 0.537516 Au\n0.815205 0.315205 0.000000 Au\n0.184795 0.184795 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.815205 0.815205 0.500000 Au\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Pb",
"Au"
],
"chemical_system": "Au-K-Pb",
"density": 8.714497807974448,
"density_atomic": 0.03607342730175061,
"volume": 498.982252211075,
"volume_molar": 16.694118664205085,
"formula_full": "K6 Pb2 Au10",
"formula_reduced": "K3PbAu5",
"formula_anonymous": "AB3C5",
"energy": -52.62925847,
"energy_per_atom": -2.923847692777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.62925847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.515000Z",
"spacegroup": 74
},
{
"id": "mp-22302",
"created_at": "2022-09-04T14:41:31.935000Z",
"structure_string": "Zr4 V4 P4\n1.0\n3.520071 0.000000 0.000000\n0.000000 6.636639 0.000000\n0.000000 0.000000 7.923896\nZr V P\n4 4 4\ndirect\n0.250000 0.039145 0.830510 Zr\n0.750000 0.960855 0.169490 Zr\n0.250000 0.539145 0.669490 Zr\n0.750000 0.460855 0.330510 Zr\n0.750000 0.370720 0.942330 V\n0.250000 0.629280 0.057670 V\n0.750000 0.870720 0.557670 V\n0.250000 0.129280 0.442330 V\n0.250000 0.762380 0.363648 P\n0.750000 0.237620 0.636352 P\n0.250000 0.262380 0.136352 P\n0.750000 0.737620 0.863648 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"V",
"P"
],
"chemical_system": "P-V-Zr",
"density": 6.212498055675831,
"density_atomic": 0.06482505009539975,
"volume": 185.1136247845579,
"volume_molar": 9.289835875386936,
"formula_full": "Zr4 V4 P4",
"formula_reduced": "ZrVP",
"formula_anonymous": "ABC",
"energy": -105.43834515,
"energy_per_atom": -8.7865287625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.43834515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.680000Z",
"spacegroup": 62
},
{
"id": "mp-669692",
"created_at": "2022-09-04T14:41:32.687520Z",
"structure_string": "Nb6 Pd18\n1.0\n4.912666 0.000000 0.000000\n0.000000 5.588610 0.000000\n0.000000 0.000000 13.811224\nNb Pd\n6 18\ndirect\n0.667294 0.500000 0.835368 Nb\n0.332706 0.000000 0.664632 Nb\n0.995256 0.000000 0.000000 Nb\n0.332706 0.000000 0.335368 Nb\n0.667294 0.500000 0.164632 Nb\n0.004744 0.500000 0.500000 Nb\n0.167744 0.750881 0.831841 Pd\n0.832256 0.749119 0.331841 Pd\n0.167744 0.750881 0.168159 Pd\n0.508362 0.748791 0.500000 Pd\n0.491638 0.751209 0.000000 Pd\n0.167744 0.249119 0.831841 Pd\n0.832256 0.749119 0.668159 Pd\n0.333365 0.500000 0.664099 Pd\n0.167744 0.249119 0.168159 Pd\n0.666635 0.000000 0.164099 Pd\n0.491638 0.248791 0.000000 Pd\n0.832256 0.250881 0.668159 Pd\n0.981883 0.500000 0.000000 Pd\n0.333365 0.500000 0.335901 Pd\n0.832256 0.250881 0.331841 Pd\n0.666635 0.000000 0.835901 Pd\n0.018117 0.000000 0.500000 Pd\n0.508362 0.251209 0.500000 Pd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nb",
"Pd"
],
"chemical_system": "Nb-Pd",
"density": 10.829781655791898,
"density_atomic": 0.06329334241553888,
"volume": 379.1868004447157,
"volume_molar": 9.51465119421712,
"formula_full": "Nb6 Pd18",
"formula_reduced": "NbPd3",
"formula_anonymous": "AB3",
"energy": -164.0598635,
"energy_per_atom": -6.835827645833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.0598635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.231000Z",
"spacegroup": 59
},
{
"id": "mp-541283",
"created_at": "2022-09-04T14:41:31.512347Z",
"structure_string": "In4 Ga4 Br16\n1.0\n7.620525 0.000000 0.000000\n0.000000 9.289532 0.000000\n0.000000 3.472980 12.875888\nIn Ga Br\n4 4 16\ndirect\n0.879616 0.000000 0.250000 In\n0.120384 0.000000 0.750000 In\n0.408544 0.500000 0.250000 In\n0.591456 0.500000 0.750000 In\n0.714856 0.215666 0.546696 Ga\n0.714856 0.784334 0.953304 Ga\n0.285144 0.784334 0.453304 Ga\n0.285144 0.215666 0.046696 Ga\n0.076356 0.664315 0.370359 Br\n0.076356 0.335685 0.129641 Br\n0.923644 0.335685 0.629641 Br\n0.923644 0.664315 0.870359 Br\n0.431449 0.714662 0.910930 Br\n0.431449 0.285338 0.589070 Br\n0.568551 0.285338 0.089070 Br\n0.568551 0.714662 0.410930 Br\n0.751637 0.297384 0.363246 Br\n0.751637 0.702616 0.136754 Br\n0.248363 0.702616 0.636754 Br\n0.248363 0.297384 0.863246 Br\n0.233018 0.042797 0.397602 Br\n0.233018 0.957203 0.102398 Br\n0.766982 0.957203 0.602398 Br\n0.766982 0.042797 0.897602 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"In",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-In",
"density": 3.673829293680699,
"density_atomic": 0.02633027070028055,
"volume": 911.4984146267922,
"volume_molar": 22.87154898083077,
"formula_full": "In4 Ga4 Br16",
"formula_reduced": "InGaBr4",
"formula_anonymous": "ABC4",
"energy": -77.81026195999999,
"energy_per_atom": -3.242094248333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.26626196,
"band_gap": 2.9288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.896000Z",
"spacegroup": 13
},
{
"id": "mp-555056",
"created_at": "2022-09-04T14:41:31.758305Z",
"structure_string": "Sb1 S2 N1 Cl6\n1.0\n-3.637575 4.095056 4.903210\n3.637575 -4.095056 4.903210\n3.637575 4.095056 -4.903210\nSb S N Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Sb\n0.682724 0.500000 0.182724 S\n0.317276 0.500000 0.817276 S\n0.500000 0.500000 0.000000 N\n0.826841 0.589939 0.763098 Cl\n0.706440 0.000000 0.706440 Cl\n0.173159 0.936256 0.763098 Cl\n0.293560 0.000000 0.293560 Cl\n0.173159 0.410061 0.236902 Cl\n0.826841 0.063744 0.236902 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.3452087549539042,
"density_atomic": 0.03422848783331624,
"volume": 292.1543028338669,
"volume_molar": 17.593943353052133,
"formula_full": "Sb1 S2 N1 Cl6",
"formula_reduced": "SbS2NCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.33946987,
"energy_per_atom": -3.933946987,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.29446987,
"band_gap": 1.6653,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.130000Z",
"spacegroup": 71
},
{
"id": "mp-1218793",
"created_at": "2022-09-04T14:41:31.147191Z",
"structure_string": "Sr4 La2 Ti4 Nb6 O30\n1.0\n3.960071 0.000000 0.000000\n0.000000 12.440212 0.000000\n0.000000 0.000000 12.531315\nSr La Ti Nb O\n4 2 4 6 30\ndirect\n0.000000 0.330061 0.168336 Sr\n0.000000 0.669939 0.831664 Sr\n0.000000 0.830061 0.331664 Sr\n0.000000 0.169939 0.668336 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.288611 0.421484 Ti\n0.500000 0.711389 0.578516 Ti\n0.500000 0.788611 0.078516 Ti\n0.500000 0.211389 0.921484 Ti\n0.500000 0.580288 0.288851 Nb\n0.500000 0.419712 0.711149 Nb\n0.500000 0.919712 0.788851 Nb\n0.500000 0.080288 0.211149 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.339850 0.007018 O\n0.500000 0.660150 0.992982 O\n0.500000 0.839850 0.492982 O\n0.500000 0.160150 0.507018 O\n0.500000 0.986962 0.339575 O\n0.500000 0.013038 0.660425 O\n0.500000 0.513038 0.839575 O\n0.500000 0.486962 0.160425 O\n0.000000 0.303048 0.422114 O\n0.000000 0.696952 0.577886 O\n0.000000 0.803048 0.077886 O\n0.000000 0.196952 0.922114 O\n0.000000 0.579797 0.300401 O\n0.000000 0.420203 0.699599 O\n0.000000 0.920203 0.800401 O\n0.000000 0.079797 0.199599 O\n0.500000 0.438308 0.368666 O\n0.500000 0.561692 0.631334 O\n0.500000 0.938308 0.131334 O\n0.500000 0.061692 0.868666 O\n0.500000 0.634383 0.437251 O\n0.500000 0.365617 0.562749 O\n0.500000 0.865617 0.937251 O\n0.500000 0.134383 0.062749 O\n0.500000 0.228498 0.272812 O\n0.500000 0.771502 0.727188 O\n0.500000 0.728498 0.227188 O\n0.500000 0.271502 0.772812 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "La-Nb-O-Sr-Ti",
"density": 4.9954603043297325,
"density_atomic": 0.07451272234818909,
"volume": 617.3442406928507,
"volume_molar": 8.082030249625362,
"formula_full": "Sr4 La2 Ti4 Nb6 O30",
"formula_reduced": "Sr2LaTi2Nb3O15",
"formula_anonymous": "AB2C2D3E15",
"energy": -411.67538798,
"energy_per_atom": -8.949464956086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.06538798,
"band_gap": 1.5888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.491000Z",
"spacegroup": 55
},
{
"id": "mp-567076",
"created_at": "2022-09-04T14:41:30.990173Z",
"structure_string": "Li2 Bi1 Au1\n1.0\n0.000000 3.406514 3.406514\n3.406514 0.000000 3.406514\n3.406514 3.406514 0.000000\nLi Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Li",
"density": 8.817814733190836,
"density_atomic": 0.05059405182421131,
"volume": 79.06067720960505,
"volume_molar": 11.90286316842914,
"formula_full": "Li2 Bi1 Au1",
"formula_reduced": "Li2BiAu",
"formula_anonymous": "ABC2",
"energy": -12.7387594,
"energy_per_atom": -3.18468985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.7387594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.503000Z",
"spacegroup": 216
},
{
"id": "mp-772874",
"created_at": "2022-09-04T14:41:30.222191Z",
"structure_string": "Ca6 Bi12 O30\n1.0\n5.798394 6.494663 0.000000\n-5.798394 6.494663 0.000000\n0.000000 0.011317 11.349713\nCa Bi O\n6 12 30\ndirect\n0.027445 0.303881 0.428685 Ca\n0.303881 0.027445 0.928685 Ca\n0.323556 0.676444 0.750000 Ca\n0.676444 0.323556 0.250000 Ca\n0.696119 0.972555 0.071315 Ca\n0.972555 0.696119 0.571315 Ca\n0.025343 0.298546 0.068147 Bi\n0.013917 0.650581 0.252028 Bi\n0.298546 0.025343 0.568147 Bi\n0.355414 0.638771 0.442924 Bi\n0.361229 0.644586 0.057076 Bi\n0.349419 0.986083 0.247972 Bi\n0.650581 0.013917 0.752028 Bi\n0.638771 0.355414 0.942924 Bi\n0.644586 0.361229 0.557076 Bi\n0.701454 0.974657 0.431853 Bi\n0.986083 0.349419 0.747972 Bi\n0.974657 0.701454 0.931853 Bi\n0.135183 0.541107 0.087886 O\n0.134850 0.539815 0.408905 O\n0.102927 0.216565 0.884169 O\n0.078351 0.567757 0.752061 O\n0.216565 0.102927 0.384169 O\n0.209247 0.793819 0.573729 O\n0.115818 0.217618 0.618717 O\n0.245936 0.754064 0.250000 O\n0.206181 0.790753 0.926271 O\n0.217618 0.115818 0.118717 O\n0.432243 0.921649 0.747939 O\n0.451057 0.533733 0.606358 O\n0.458893 0.864817 0.412114 O\n0.539815 0.134850 0.908905 O\n0.466267 0.548943 0.893642 O\n0.533733 0.451057 0.106358 O\n0.460185 0.865150 0.091095 O\n0.541107 0.135183 0.587886 O\n0.548943 0.466267 0.393642 O\n0.567757 0.078351 0.252061 O\n0.782382 0.884182 0.881283 O\n0.793819 0.209247 0.073729 O\n0.754064 0.245936 0.750000 O\n0.884182 0.782382 0.381283 O\n0.790753 0.206181 0.426271 O\n0.783435 0.897073 0.615831 O\n0.921649 0.432243 0.247939 O\n0.897073 0.783435 0.115831 O\n0.865150 0.460185 0.591095 O\n0.864817 0.458893 0.912114 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.270935056241549,
"density_atomic": 0.05615158488495481,
"volume": 854.8289438017459,
"volume_molar": 10.72479213603384,
"formula_full": "Ca6 Bi12 O30",
"formula_reduced": "CaBi2O5",
"formula_anonymous": "AB2C5",
"energy": -300.36725194,
"energy_per_atom": -6.257651082083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.75725194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.743000Z",
"spacegroup": 15
},
{
"id": "mp-11006",
"created_at": "2022-09-04T14:41:32.008308Z",
"structure_string": "Ba4 P4 S12\n1.0\n7.921953 0.000000 0.000000\n0.000000 6.856680 0.000000\n0.000000 6.603762 10.035967\nBa P S\n4 4 12\ndirect\n0.897687 0.703581 0.753563 Ba\n0.397687 0.296419 0.746437 Ba\n0.102313 0.296419 0.246437 Ba\n0.602313 0.703581 0.253563 Ba\n0.891507 0.385208 0.562527 P\n0.391507 0.614792 0.937473 P\n0.108493 0.614792 0.437473 P\n0.608493 0.385208 0.062527 P\n0.517786 0.177398 0.250599 S\n0.017786 0.822602 0.249401 S\n0.482214 0.822602 0.749401 S\n0.982214 0.177398 0.750599 S\n0.688618 0.216740 0.975890 S\n0.188618 0.783260 0.524110 S\n0.311382 0.783260 0.024110 S\n0.811382 0.216740 0.475890 S\n0.788609 0.612879 0.046011 S\n0.288609 0.387121 0.453989 S\n0.211391 0.387121 0.953989 S\n0.711391 0.612879 0.546011 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"S"
],
"chemical_system": "Ba-P-S",
"density": 3.2227189959565288,
"density_atomic": 0.03668804990206792,
"volume": 545.1366331376664,
"volume_molar": 16.41444769093754,
"formula_full": "Ba4 P4 S12",
"formula_reduced": "BaPS3",
"formula_anonymous": "ABC3",
"energy": -108.46783129,
"energy_per_atom": -5.4233915645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.43183129,
"band_gap": 3.1164000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.029000Z",
"spacegroup": 14
}
]
}