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=nelements&page=11535",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11533",
"results": [
{
"id": "mp-1096948",
"created_at": "2022-09-04T14:45:58.715666Z",
"structure_string": "Eu4 H24 C4 I12 N4\n1.0\n6.338392 6.342603 0.000000\n-6.338392 6.342603 0.000000\n0.000000 0.116891 13.279312\nEu H C I N\n4 24 4 12 4\ndirect\n0.516440 0.508204 0.988583 Eu\n0.508204 0.516440 0.488583 Eu\n0.011906 0.029255 0.489609 Eu\n0.029255 0.011906 0.989609 Eu\n0.019452 0.645062 0.228068 H\n0.034133 0.515370 0.331012 H\n0.156531 0.500562 0.224143 H\n0.825886 0.452127 0.219381 H\n0.941169 0.439362 0.121137 H\n0.954579 0.316997 0.215746 H\n0.595191 0.935882 0.118520 H\n0.716334 0.951646 0.212610 H\n0.588919 0.814984 0.214381 H\n0.521275 0.142564 0.226829 H\n0.385667 0.996778 0.228747 H\n0.513836 0.014072 0.330997 H\n0.316997 0.954579 0.715746 H\n0.439362 0.941169 0.621137 H\n0.452127 0.825886 0.719381 H\n0.500562 0.156531 0.724143 H\n0.515370 0.034133 0.831012 H\n0.645062 0.019452 0.728068 H\n0.951646 0.716334 0.712610 H\n0.935882 0.595191 0.618520 H\n0.814984 0.588919 0.714381 H\n0.142564 0.521275 0.726829 H\n0.014072 0.513836 0.830997 H\n0.996778 0.385667 0.728747 H\n0.499350 0.027014 0.249542 C\n0.043997 0.529451 0.249238 C\n0.529451 0.043997 0.749238 C\n0.027014 0.499350 0.749542 C\n0.830684 0.702341 0.994744 I\n0.209375 0.323468 0.997396 I\n0.720586 0.206805 0.998196 I\n0.343254 0.829129 0.989772 I\n0.829129 0.343254 0.489772 I\n0.206805 0.720586 0.498196 I\n0.702341 0.830684 0.494744 I\n0.323468 0.209375 0.497396 I\n0.532614 0.523514 0.239964 I\n0.523514 0.532614 0.739964 I\n0.022679 0.004679 0.741474 I\n0.004679 0.022679 0.241474 I\n0.606222 0.926679 0.196025 N\n0.935173 0.428716 0.198867 N\n0.428716 0.935173 0.698867 N\n0.926679 0.606222 0.696025 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Eu",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-Eu-H-I-N",
"density": 3.513236033561795,
"density_atomic": 0.04495614294521268,
"volume": 1067.707255457765,
"volume_molar": 13.395590380916541,
"formula_full": "Eu4 H24 C4 I12 N4",
"formula_reduced": "EuH6CI3N",
"formula_anonymous": "ABCD3E6",
"energy": -248.38689482,
"energy_per_atom": -5.174726975416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.39489482,
"band_gap": 1.4358999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.490000Z",
"spacegroup": 9
},
{
"id": "mp-1516809",
"created_at": "2022-09-04T14:45:58.469817Z",
"structure_string": "K1 Dy1 Sn1 W1 O6\n1.0\n-0.000000 -4.192466 -4.192466\n4.192466 0.000000 -4.192466\n4.192466 -4.192466 0.000000\nK Dy Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.732826 0.267174 0.267174 O\n0.267174 0.732826 0.732826 O\n0.732826 0.267174 0.732826 O\n0.267174 0.732826 0.267174 O\n0.732826 0.732826 0.267174 O\n0.267174 0.267174 0.732826 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Dy",
"Sn",
"W",
"O"
],
"chemical_system": "Dy-K-O-Sn-W",
"density": 6.76186396102622,
"density_atomic": 0.06785179738710236,
"volume": 147.38003096585405,
"volume_molar": 8.875432916895319,
"formula_full": "K1 Dy1 Sn1 W1 O6",
"formula_reduced": "KDySnWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.22736979,
"energy_per_atom": -7.722736979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66736979,
"band_gap": 2.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 216
},
{
"id": "mp-6884",
"created_at": "2022-09-04T14:45:58.456813Z",
"structure_string": "Cs2 Li1 Co1 C6 N6\n1.0\n0.000000 5.304054 5.304054\n5.304054 0.000000 5.304054\n5.304054 5.304054 0.000000\nCs Li Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.176819 0.823181 0.176819 C\n0.823181 0.176819 0.823181 C\n0.823181 0.823181 0.176819 C\n0.176819 0.176819 0.823181 C\n0.176819 0.823181 0.823181 C\n0.823181 0.176819 0.176819 C\n0.287601 0.712399 0.287601 N\n0.712399 0.712399 0.287601 N\n0.712399 0.287601 0.712399 N\n0.287601 0.287601 0.712399 N\n0.287601 0.712399 0.712399 N\n0.712399 0.287601 0.287601 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-Cs-Li-N",
"density": 2.714111827214338,
"density_atomic": 0.053612514439850226,
"volume": 298.4377839235831,
"volume_molar": 11.232714643064265,
"formula_full": "Cs2 Li1 Co1 C6 N6",
"formula_reduced": "Cs2LiCo(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.09605028,
"energy_per_atom": -7.5685031425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.93005028,
"band_gap": 4.2816,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.623000Z",
"spacegroup": 225
},
{
"id": "mp-1234177",
"created_at": "2022-09-04T14:41:28.167498Z",
"structure_string": "Rb2 Ca1 Nd2 W4 O16\n1.0\n6.183918 -0.030656 2.782756\n-2.641934 8.499767 4.580692\n-0.895651 0.878563 7.661111\nRb Ca Nd W O\n2 1 2 4 16\ndirect\n0.803794 0.150806 0.700935 Rb\n0.213422 0.877856 0.283858 Rb\n0.086815 0.501074 0.853265 Ca\n0.257450 0.861079 0.804746 Nd\n0.731782 0.116894 0.231458 Nd\n0.680885 0.682194 0.826816 W\n0.682135 0.681505 0.325177 W\n0.319663 0.312382 0.194729 W\n0.330272 0.309207 0.688291 W\n0.631013 0.417434 0.496200 O\n0.334935 0.083010 0.814348 O\n0.026074 0.273008 0.858561 O\n0.363741 0.086371 0.400459 O\n0.742903 0.667424 0.581317 O\n0.377933 0.283652 0.943902 O\n0.641058 0.905003 0.632108 O\n0.360414 0.571711 0.533448 O\n0.026760 0.262667 0.243393 O\n0.657687 0.912419 0.205960 O\n0.354701 0.583046 0.942479 O\n0.976649 0.735148 0.156623 O\n0.263749 0.333693 0.446586 O\n0.619480 0.702421 0.066197 O\n0.983953 0.741120 0.755066 O\n0.649399 0.423875 0.049793 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nd",
"W",
"O"
],
"chemical_system": "Ca-Nd-O-Rb-W",
"density": 6.314909923469242,
"density_atomic": 0.06377121688293291,
"volume": 392.02639093265833,
"volume_molar": 9.443352431325025,
"formula_full": "Rb2 Ca1 Nd2 W4 O16",
"formula_reduced": "Rb2CaNd2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -209.80703891,
"energy_per_atom": -8.3922815564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.06303891,
"band_gap": 1.9198000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.527000Z",
"spacegroup": 1
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-850868",
"created_at": "2022-09-04T14:41:33.779548Z",
"structure_string": "Nb4 H32 N8 O8 F20\n1.0\n7.742580 0.000000 0.000000\n0.000000 9.083252 0.000000\n0.000000 0.000000 9.453093\nNb H N O F\n4 32 8 8 20\ndirect\n0.025093 0.250000 0.136467 Nb\n0.525093 0.750000 0.363533 Nb\n0.474907 0.250000 0.636467 Nb\n0.974907 0.750000 0.863533 Nb\n0.670313 0.560223 0.024781 H\n0.670313 0.939777 0.024781 H\n0.379220 0.580362 0.089535 H\n0.379220 0.919638 0.089535 H\n0.457954 0.096484 0.119920 H\n0.457954 0.403516 0.119920 H\n0.937359 0.750000 0.190208 H\n0.132083 0.750000 0.239237 H\n0.632083 0.250000 0.260763 H\n0.437359 0.250000 0.309792 H\n0.957954 0.596484 0.380080 H\n0.957954 0.903516 0.380080 H\n0.879220 0.080362 0.410465 H\n0.879220 0.419638 0.410465 H\n0.170313 0.060223 0.475219 H\n0.170313 0.439777 0.475219 H\n0.829687 0.560223 0.524781 H\n0.829687 0.939777 0.524781 H\n0.120780 0.580362 0.589535 H\n0.120780 0.919638 0.589535 H\n0.042046 0.096484 0.619920 H\n0.042046 0.403516 0.619920 H\n0.562641 0.750000 0.690208 H\n0.367917 0.750000 0.739237 H\n0.867917 0.250000 0.760763 H\n0.062641 0.250000 0.809792 H\n0.542046 0.596484 0.880080 H\n0.542046 0.903516 0.880080 H\n0.620780 0.080362 0.910465 H\n0.620780 0.419638 0.910465 H\n0.329687 0.060223 0.975219 H\n0.329687 0.439777 0.975219 H\n0.424452 0.017540 0.041561 N\n0.424452 0.482460 0.041561 N\n0.924452 0.517540 0.458439 N\n0.924452 0.982460 0.458439 N\n0.075548 0.017540 0.541561 N\n0.075548 0.482460 0.541561 N\n0.575548 0.517540 0.958439 N\n0.575548 0.982460 0.958439 N\n0.835768 0.750000 0.014313 O\n0.512655 0.250000 0.224131 O\n0.012655 0.750000 0.275869 O\n0.335768 0.250000 0.485687 O\n0.664232 0.750000 0.514313 O\n0.987345 0.250000 0.724131 O\n0.487345 0.750000 0.775869 O\n0.164232 0.250000 0.985687 O\n0.857133 0.101222 0.077608 F\n0.857133 0.398778 0.077608 F\n0.362438 0.750000 0.164609 F\n0.149415 0.096852 0.245600 F\n0.149415 0.403148 0.245600 F\n0.649415 0.596852 0.254400 F\n0.649415 0.903148 0.254400 F\n0.862438 0.250000 0.335391 F\n0.357133 0.601222 0.422392 F\n0.357133 0.898778 0.422392 F\n0.642867 0.101222 0.577608 F\n0.642867 0.398778 0.577608 F\n0.137562 0.750000 0.664609 F\n0.350585 0.096852 0.745600 F\n0.350585 0.403148 0.745600 F\n0.850585 0.596852 0.754400 F\n0.850585 0.903148 0.754400 F\n0.637562 0.250000 0.835391 F\n0.142867 0.601222 0.922392 F\n0.142867 0.898778 0.922392 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Nb",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-Nb-O",
"density": 2.557432297812181,
"density_atomic": 0.10830075927072073,
"volume": 664.8152837047127,
"volume_molar": 5.560571135929325,
"formula_full": "Nb4 H32 N8 O8 F20",
"formula_reduced": "NbH8N2O2F5",
"formula_anonymous": "AB2C2D5E8",
"energy": -415.81462452000005,
"energy_per_atom": -5.775203118333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.19062452,
"band_gap": 4.5788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.990000Z",
"spacegroup": 62
},
{
"id": "mp-1249890",
"created_at": "2022-09-04T14:41:36.882483Z",
"structure_string": "Li2 Al2 Si4 H4 O14\n1.0\n6.777139 1.380636 -0.027871\n1.346853 6.051518 3.162078\n0.059795 0.052432 7.657909\nLi Al Si H O\n2 2 4 4 14\ndirect\n0.163356 0.988316 0.615847 Li\n0.572398 0.898671 0.640055 Li\n0.958136 0.575953 0.753105 Al\n0.452057 0.015869 0.018065 Al\n0.524491 0.469776 0.877093 Si\n0.822950 0.989455 0.882868 Si\n0.290942 0.297693 0.226606 Si\n0.948429 0.598404 0.324538 Si\n0.406990 0.865293 0.230852 H\n0.293336 0.623267 0.585915 H\n0.998917 0.052191 0.902709 H\n0.752982 0.399649 0.324495 H\n0.717266 0.532986 0.777525 O\n0.878555 0.370814 0.406469 O\n0.166865 0.264660 0.904020 O\n0.967426 0.662571 0.496401 O\n0.862330 0.863794 0.744532 O\n0.584702 0.210924 0.821553 O\n0.422619 0.893079 0.855718 O\n0.171364 0.540076 0.241723 O\n0.290954 0.635364 0.708315 O\n0.464955 0.640524 0.997580 O\n0.490314 0.262942 0.103617 O\n0.342548 0.076758 0.440409 O\n0.090232 0.359878 0.046449 O\n0.778187 0.820593 0.111742 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 2.267270383122192,
"density_atomic": 0.08696479165240349,
"volume": 298.97156660734004,
"volume_molar": 6.924803297488913,
"formula_full": "Li2 Al2 Si4 H4 O14",
"formula_reduced": "LiAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -174.05775136,
"energy_per_atom": -6.694528898461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.43975136,
"band_gap": 2.5579,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.637000Z",
"spacegroup": 1
},
{
"id": "mp-559195",
"created_at": "2022-09-04T14:41:45.646520Z",
"structure_string": "Sm2 Mn2 Se4 Cl2 O12\n1.0\n7.095919 0.000000 0.000000\n-3.188214 -6.640731 0.000000\n-2.565027 0.703963 -7.722084\nSm Mn Se Cl O\n2 2 4 2 12\ndirect\n0.820393 0.169911 0.467422 Sm\n0.179607 0.830089 0.532578 Sm\n0.198554 0.903775 0.022523 Mn\n0.801446 0.096225 0.977477 Mn\n0.823877 0.525012 0.182414 Se\n0.176123 0.474988 0.817586 Se\n0.702323 0.740787 0.682078 Se\n0.297677 0.259213 0.317922 Se\n0.433834 0.145048 0.832977 Cl\n0.566166 0.854952 0.167023 Cl\n0.123487 0.685485 0.813804 O\n0.182827 0.477609 0.607525 O\n0.449310 0.121712 0.387642 O\n0.876513 0.314515 0.186196 O\n0.093392 0.105539 0.403012 O\n0.173392 0.169978 0.101002 O\n0.086929 0.724544 0.225523 O\n0.817173 0.522391 0.392475 O\n0.913071 0.275456 0.774477 O\n0.550690 0.878288 0.612358 O\n0.826608 0.830022 0.898998 O\n0.906608 0.894461 0.596988 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sm",
"Mn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Se-Sm",
"density": 4.5147464317282795,
"density_atomic": 0.06045937057505026,
"volume": 363.8807316508639,
"volume_molar": 9.96064084478768,
"formula_full": "Sm2 Mn2 Se4 Cl2 O12",
"formula_reduced": "SmMnSe2ClO6",
"formula_anonymous": "ABCD2E6",
"energy": -151.01294686999998,
"energy_per_atom": -6.8642248577272715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.20494687,
"band_gap": 2.6978,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.222000Z",
"spacegroup": 2
},
{
"id": "mp-771706",
"created_at": "2022-09-04T14:41:36.897910Z",
"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n6.219935 0.000000 0.000000\n0.000000 5.096338 0.000000\n0.000000 0.471638 8.634766\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.484215 0.766933 0.796028 Li\n0.015785 0.766933 0.796028 Li\n0.515785 0.233067 0.203972 Li\n0.984215 0.233067 0.203972 Li\n0.250000 0.215037 0.664785 Mn\n0.750000 0.784963 0.335215 Mn\n0.250000 0.266033 0.940523 B\n0.750000 0.733967 0.059477 B\n0.750000 0.280640 0.570446 P\n0.250000 0.719360 0.429554 P\n0.750000 0.707096 0.908444 O\n0.250000 0.026821 0.865160 O\n0.250000 0.470435 0.821819 O\n0.942873 0.194726 0.673660 O\n0.557127 0.194726 0.673660 O\n0.250000 0.854700 0.585074 O\n0.750000 0.582022 0.534029 O\n0.250000 0.417978 0.465971 O\n0.750000 0.145300 0.414926 O\n0.442873 0.805274 0.326340 O\n0.057127 0.805274 0.326340 O\n0.750000 0.529565 0.178181 O\n0.750000 0.973179 0.134840 O\n0.250000 0.292904 0.091556 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Mn-O-P",
"density": 2.700914241010692,
"density_atomic": 0.08768324200845987,
"volume": 273.71250709097217,
"volume_molar": 6.868063522809718,
"formula_full": "Li4 Mn2 B2 P2 O14",
"formula_reduced": "Li2MnBPO7",
"formula_anonymous": "ABCD2E7",
"energy": -178.43263483,
"energy_per_atom": -7.434693117916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.47863483,
"band_gap": 0.4947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0016172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.658000Z",
"spacegroup": 11
},
{
"id": "mp-771886",
"created_at": "2022-09-04T14:41:45.662944Z",
"structure_string": "Ti3 Mn1 Cr1 P6 O24\n1.0\n7.464515 -4.328358 0.000000\n7.464515 4.328358 0.000000\n4.954683 0.000000 7.064332\nTi Mn Cr P O\n3 1 1 6 24\ndirect\n0.134979 0.134979 0.134979 Ti\n0.353732 0.353732 0.353732 Ti\n0.864582 0.864582 0.864582 Ti\n0.500166 0.500166 0.500166 Mn\n0.644362 0.644362 0.644362 Cr\n0.747331 0.040190 0.467501 P\n0.956067 0.535042 0.252771 P\n0.535042 0.252771 0.956067 P\n0.467501 0.747331 0.040190 P\n0.040190 0.467501 0.747331 P\n0.252771 0.956067 0.535042 P\n0.911606 0.063213 0.277651 O\n0.800293 0.000285 0.631823 O\n0.723733 0.088849 0.938661 O\n0.882022 0.497624 0.690728 O\n0.581100 0.234602 0.448171 O\n0.763765 0.554148 0.419841 O\n0.938661 0.723733 0.088849 O\n0.200949 0.997601 0.369779 O\n0.496016 0.311193 0.119621 O\n0.369779 0.200949 0.997601 O\n0.311193 0.119621 0.496016 O\n0.554148 0.419841 0.763765 O\n0.448171 0.581100 0.234602 O\n0.690728 0.882022 0.497624 O\n0.631823 0.800293 0.000285 O\n0.497624 0.690728 0.882022 O\n0.063213 0.277651 0.911606 O\n0.234602 0.448171 0.581100 O\n0.419841 0.763765 0.554148 O\n0.119621 0.496016 0.311193 O\n0.997601 0.369779 0.200949 O\n0.000285 0.631823 0.800293 O\n0.277651 0.911606 0.063213 O\n0.088849 0.938661 0.723733 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mn-O-P-Ti",
"density": 2.984210564171107,
"density_atomic": 0.07667295085056533,
"volume": 456.484322198771,
"volume_molar": 7.854322408611976,
"formula_full": "Ti3 Mn1 Cr1 P6 O24",
"formula_reduced": "Ti3MnCr(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -293.35500574,
"energy_per_atom": -8.38157159257143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.20000574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0013021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.526000Z",
"spacegroup": 146
},
{
"id": "mp-1218250",
"created_at": "2022-09-04T14:41:45.461582Z",
"structure_string": "Sr2 Li2 Pr2 Te2 O12\n1.0\n0.000000 -5.796187 0.000000\n-5.652790 0.000000 0.020453\n0.001266 0.000000 -7.983231\nSr Li Pr Te O\n2 2 2 2 12\ndirect\n0.961796 0.006069 0.752216 Sr\n0.538204 0.506069 0.252216 Sr\n0.510287 0.998238 0.500220 Li\n0.989713 0.498238 0.000220 Li\n0.056309 0.989197 0.253981 Pr\n0.443691 0.489197 0.753981 Pr\n0.994951 0.500150 0.499504 Te\n0.505049 0.000150 0.999504 Te\n0.811058 0.782512 0.456085 O\n0.688942 0.282512 0.956085 O\n0.197039 0.227160 0.533364 O\n0.302961 0.727160 0.033364 O\n0.266108 0.700181 0.458642 O\n0.233892 0.200181 0.958642 O\n0.714438 0.319956 0.544717 O\n0.785562 0.819956 0.044717 O\n0.520317 0.911174 0.762455 O\n0.979683 0.411174 0.262454 O\n0.473453 0.065364 0.238816 O\n0.026547 0.565364 0.738816 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Li-O-Pr-Sr-Te",
"density": 5.828672256855049,
"density_atomic": 0.07646211530766318,
"volume": 261.56744316483173,
"volume_molar": 7.8759798048595835,
"formula_full": "Sr2 Li2 Pr2 Te2 O12",
"formula_reduced": "SrLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -136.74887073,
"energy_per_atom": -6.8374435364999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.50487073,
"band_gap": 3.2928,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.105000Z",
"spacegroup": 7
},
{
"id": "mp-1228520",
"created_at": "2022-09-04T14:41:45.891113Z",
"structure_string": "Ba3 V2 Ni6 P4 O24\n1.0\n-2.461429 -4.260784 -0.001532\n4.930883 -2.842391 7.910211\n-7.388509 1.425471 7.906710\nBa V Ni P O\n3 2 6 4 24\ndirect\n0.000655 0.000506 0.995698 Ba\n0.335206 0.662579 0.329943 Ba\n0.666829 0.330373 0.669181 Ba\n0.381289 0.045384 0.236909 V\n0.714589 0.712546 0.569971 V\n0.448641 0.388231 0.105743 Ni\n0.778132 0.056279 0.443432 Ni\n0.109269 0.716951 0.779430 Ni\n0.553442 0.613110 0.895042 Ni\n0.886679 0.286476 0.223813 Ni\n0.219097 0.950399 0.561719 Ni\n0.952388 0.621936 0.097116 P\n0.284646 0.289053 0.429704 P\n0.617135 0.953668 0.764562 P\n0.049980 0.379881 0.904014 P\n0.910080 0.729239 0.183379 O\n0.241183 0.396180 0.516180 O\n0.573987 0.061686 0.850180 O\n0.091376 0.272258 0.817786 O\n0.429320 0.926403 0.141174 O\n0.762811 0.593303 0.474580 O\n0.267876 0.583041 0.071932 O\n0.599718 0.249931 0.404237 O\n0.932563 0.915168 0.739377 O\n0.756582 0.487680 0.167983 O\n0.091208 0.153931 0.500865 O\n0.424151 0.818465 0.834604 O\n0.872110 0.688890 0.966631 O\n0.207375 0.354865 0.298215 O\n0.539050 0.021100 0.633711 O\n0.734146 0.417754 0.929532 O\n0.027974 0.087654 0.260513 O\n0.358877 0.750000 0.598275 O\n0.245607 0.514322 0.833214 O\n0.596845 0.195036 0.152870 O\n0.932915 0.861667 0.487294 O\n0.132961 0.313764 0.034086 O\n0.473125 0.967365 0.381423 O\n0.800187 0.632927 0.715682 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ba",
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ba-Ni-O-P-V",
"density": 4.579060166632409,
"density_atomic": 0.07827717439018111,
"volume": 498.2295324764822,
"volume_molar": 7.6933548086214545,
"formula_full": "Ba3 V2 Ni6 P4 O24",
"formula_reduced": "Ba3V2Ni6(PO6)4",
"formula_anonymous": "A2B3C4D6E24",
"energy": -294.33372983000004,
"energy_per_atom": -7.547018713589744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.19972983,
"band_gap": 3.1274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.459000Z",
"spacegroup": 1
}
]
}