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_theoretical&page=1737",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=1735",
"results": [
{
"id": "mp-1016146",
"created_at": "2022-09-04T14:42:03.224319Z",
"structure_string": "Mg4 Mn16 O32\n1.0\n6.038536 0.000000 0.000000\n0.000000 9.417337 0.000000\n0.000000 9.112047 10.615132\nMg Mn O\n4 16 32\ndirect\n0.631193 0.176607 0.089476 Mg\n0.868807 0.176607 0.589476 Mg\n0.131193 0.823393 0.410524 Mg\n0.368807 0.823393 0.910524 Mg\n0.634450 0.472485 0.106266 Mn\n0.134115 0.452972 0.112914 Mn\n0.617112 0.814852 0.590771 Mn\n0.112750 0.819925 0.603348 Mn\n0.117112 0.185148 0.909229 Mn\n0.612750 0.180075 0.896652 Mn\n0.134450 0.527515 0.393734 Mn\n0.634115 0.547028 0.387086 Mn\n0.865550 0.472485 0.606266 Mn\n0.365885 0.452972 0.612914 Mn\n0.882888 0.814852 0.090771 Mn\n0.387250 0.819925 0.103348 Mn\n0.887250 0.180075 0.396652 Mn\n0.382888 0.185148 0.409229 Mn\n0.865885 0.547028 0.887086 Mn\n0.365550 0.527515 0.893734 Mn\n0.893219 0.394147 0.390926 O\n0.383364 0.408261 0.389368 O\n0.853712 0.266158 0.782135 O\n0.362342 0.253177 0.791894 O\n0.862342 0.746823 0.708106 O\n0.353712 0.733842 0.717865 O\n0.883364 0.591739 0.110632 O\n0.393219 0.605853 0.109074 O\n0.116636 0.408261 0.889368 O\n0.606781 0.394147 0.890926 O\n0.137658 0.253177 0.291894 O\n0.646288 0.266158 0.282135 O\n0.637658 0.746823 0.208106 O\n0.146288 0.733842 0.217865 O\n0.616636 0.591739 0.610632 O\n0.106781 0.605853 0.609074 O\n0.650195 0.354898 0.574607 O\n0.100716 0.344081 0.587291 O\n0.145318 0.921114 0.974297 O\n0.595014 0.927435 0.957967 O\n0.150195 0.645102 0.925393 O\n0.600716 0.655919 0.912709 O\n0.645318 0.078886 0.525703 O\n0.095014 0.072565 0.542033 O\n0.849805 0.354898 0.074607 O\n0.399284 0.344081 0.087291 O\n0.904986 0.927435 0.457967 O\n0.354682 0.921114 0.474297 O\n0.899284 0.655919 0.412709 O\n0.349805 0.645102 0.425393 O\n0.854682 0.078886 0.025703 O\n0.404986 0.072565 0.042033 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.093813040531621,
"density_atomic": 0.08614263910592952,
"volume": 603.6499524475405,
"volume_molar": 6.990894198858452,
"formula_full": "Mg4 Mn16 O32",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -417.32531427,
"energy_per_atom": -8.025486812884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.65331427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9993924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 14
},
{
"id": "mp-1519860",
"created_at": "2022-09-04T14:42:03.226880Z",
"structure_string": "K1 In1 Ge4 O12\n1.0\n0.000000 -3.789989 -3.713958\n0.000000 -3.789989 3.713958\n-7.510458 0.000000 0.000000\nK In Ge O\n1 1 4 12\ndirect\n0.984371 0.015629 0.000000 K\n0.518473 0.481527 0.500000 In\n0.494438 0.990456 0.245177 Ge\n0.494438 0.990456 0.754823 Ge\n0.009544 0.505562 0.754823 Ge\n0.009544 0.505562 0.245177 Ge\n0.221067 0.220289 0.265233 O\n0.779711 0.778933 0.265233 O\n0.779711 0.778933 0.734767 O\n0.221067 0.220289 0.734767 O\n0.296045 0.703955 0.305764 O\n0.710826 0.289174 0.237090 O\n0.710826 0.289174 0.762910 O\n0.296045 0.703955 0.694236 O\n0.474587 0.957948 -0.000000 O\n0.521238 0.068182 0.500000 O\n0.042052 0.525413 0.000000 O\n0.931818 0.478762 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"In",
"Ge",
"O"
],
"chemical_system": "Ge-In-K-O",
"density": 4.998676901907958,
"density_atomic": 0.08513362969139575,
"volume": 211.4323101839885,
"volume_molar": 7.073750739666447,
"formula_full": "K1 In1 Ge4 O12",
"formula_reduced": "KIn(GeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.72448375,
"energy_per_atom": -6.0402490972222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.48048375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34Z",
"spacegroup": 38
},
{
"id": "mp-1112507",
"created_at": "2022-09-04T14:42:03.228622Z",
"structure_string": "Cs2 Rb1 Y1 I6\n1.0\n0.000000 6.524606 6.524606\n6.524606 0.000000 6.524606\n6.524606 6.524606 0.000000\nCs Rb Y I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.767963 0.232037 0.232037 I\n0.232037 0.232037 0.767963 I\n0.232037 0.767963 0.767963 I\n0.232037 0.767963 0.232037 I\n0.767963 0.232037 0.767963 I\n0.767963 0.767963 0.232037 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Y",
"I"
],
"chemical_system": "Cs-I-Rb-Y",
"density": 3.5918670961145676,
"density_atomic": 0.01800143517540454,
"volume": 555.5112635498671,
"volume_molar": 33.453670228627566,
"formula_full": "Cs2 Rb1 Y1 I6",
"formula_reduced": "Cs2RbYI6",
"formula_anonymous": "ABC2D6",
"energy": -35.45780516,
"energy_per_atom": -3.5457805159999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.18380516,
"band_gap": 3.3296,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.774000Z",
"spacegroup": 225
},
{
"id": "mp-1211095",
"created_at": "2022-09-04T14:42:03.228641Z",
"structure_string": "Mn6 H24 C24 O36\n1.0\n5.977839 5.863057 0.000000\n-5.977839 5.863057 0.000000\n0.000000 0.053311 16.755693\nMn H C O\n6 24 24 36\ndirect\n0.991901 0.008099 0.750000 Mn\n0.008099 0.991901 0.250000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.765661 0.815904 0.537383 H\n0.234339 0.184096 0.462617 H\n0.184096 0.234339 0.962617 H\n0.815904 0.765661 0.037383 H\n0.186355 0.073009 0.619397 H\n0.813645 0.926991 0.380603 H\n0.926991 0.813645 0.880603 H\n0.073009 0.186355 0.119397 H\n0.767101 0.061793 0.094158 H\n0.232899 0.938207 0.905842 H\n0.938207 0.232899 0.405842 H\n0.061793 0.767101 0.594158 H\n0.762167 0.969575 0.595617 H\n0.237833 0.030425 0.404383 H\n0.030425 0.237833 0.904383 H\n0.969575 0.762167 0.095617 H\n0.770502 0.189748 0.021862 H\n0.229498 0.810252 0.978138 H\n0.810252 0.229498 0.478138 H\n0.189748 0.770502 0.521862 H\n0.801811 0.958318 0.882275 H\n0.198189 0.041682 0.117725 H\n0.041682 0.198189 0.617725 H\n0.958318 0.801811 0.382275 H\n0.609068 0.022757 0.727083 C\n0.390932 0.977243 0.272917 C\n0.977243 0.390932 0.772917 C\n0.022757 0.609068 0.227083 C\n0.537793 0.018420 0.807651 C\n0.462207 0.981580 0.192349 C\n0.981580 0.462207 0.692349 C\n0.018420 0.537793 0.307651 C\n0.543694 0.384361 0.501935 C\n0.456306 0.615639 0.498065 C\n0.615639 0.456306 0.998065 C\n0.384361 0.543694 0.001935 C\n0.546106 0.616594 0.002652 C\n0.453894 0.383406 0.997348 C\n0.383406 0.453894 0.497348 C\n0.616594 0.546106 0.502652 C\n0.448016 0.019343 0.691627 C\n0.551984 0.980657 0.308373 C\n0.980657 0.551984 0.808373 C\n0.019343 0.448016 0.191627 C\n0.376606 0.011899 0.772198 C\n0.623394 0.988101 0.227802 C\n0.988101 0.623394 0.727802 C\n0.011899 0.376606 0.272198 C\n0.735946 0.080719 0.038031 O\n0.264054 0.919281 0.961969 O\n0.919281 0.264054 0.461969 O\n0.080719 0.735946 0.538031 O\n0.392038 0.021196 0.621640 O\n0.607962 0.978804 0.378360 O\n0.978804 0.607962 0.878360 O\n0.021196 0.392038 0.121640 O\n0.236918 0.000415 0.800607 O\n0.763082 0.999585 0.199393 O\n0.999585 0.763082 0.699393 O\n0.000415 0.236918 0.300607 O\n0.911305 0.927641 0.866963 O\n0.088695 0.072359 0.133037 O\n0.072359 0.088695 0.633037 O\n0.927641 0.911305 0.366963 O\n0.733215 0.928495 0.542051 O\n0.266785 0.071505 0.457949 O\n0.071505 0.266785 0.957949 O\n0.928495 0.733215 0.042051 O\n0.594804 0.018514 0.877340 O\n0.405196 0.981486 0.122660 O\n0.981486 0.405196 0.622660 O\n0.018514 0.594804 0.377340 O\n0.599003 0.245113 0.504601 O\n0.400997 0.754887 0.495399 O\n0.754887 0.400997 0.995399 O\n0.245113 0.599003 0.004601 O\n0.603789 0.757053 0.006389 O\n0.396211 0.242947 0.993611 O\n0.242947 0.396211 0.493611 O\n0.757053 0.603789 0.506389 O\n0.748858 0.025965 0.698847 O\n0.251142 0.974035 0.301153 O\n0.974035 0.251142 0.801153 O\n0.025965 0.748858 0.198847 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O",
"density": 1.722086371551536,
"density_atomic": 0.07662699396471268,
"volume": 1174.5208227983692,
"volume_molar": 7.859033022714219,
"formula_full": "Mn6 H24 C24 O36",
"formula_reduced": "MnH4(C2O3)2",
"formula_anonymous": "AB4C4D6",
"energy": -642.71295126,
"energy_per_atom": -7.1412550139999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.97295126,
"band_gap": 2.1937,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9999372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.500000Z",
"spacegroup": 15
},
{
"id": "mp-1022105",
"created_at": "2022-09-04T14:42:03.438263Z",
"structure_string": "Mg12 Ti2 Cu2\n1.0\n4.846518 0.000000 0.000000\n0.000000 6.148102 0.000000\n0.000000 0.000000 10.747562\nMg Ti Cu\n12 2 2\ndirect\n0.500000 0.253546 0.418015 Mg\n0.500000 0.746454 0.418015 Mg\n0.000000 0.753090 0.087887 Mg\n0.000000 0.246910 0.087887 Mg\n0.000000 0.000000 0.326235 Mg\n0.000000 0.500000 0.328891 Mg\n0.500000 0.753546 0.918015 Mg\n0.500000 0.246454 0.918015 Mg\n0.000000 0.253090 0.587887 Mg\n0.000000 0.746910 0.587887 Mg\n0.000000 0.500000 0.826235 Mg\n0.000000 0.000000 0.828891 Mg\n0.500000 0.500000 0.168090 Ti\n0.500000 0.000000 0.668090 Ti\n0.500000 0.000000 0.164975 Cu\n0.500000 0.500000 0.664975 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Cu"
],
"chemical_system": "Cu-Mg-Ti",
"density": 2.667729588199089,
"density_atomic": 0.04996192112610605,
"volume": 320.2438905344594,
"volume_molar": 12.053461164553413,
"formula_full": "Mg12 Ti2 Cu2",
"formula_reduced": "Mg6TiCu",
"formula_anonymous": "ABC6",
"energy": -41.20583895,
"energy_per_atom": -2.575364934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.20583895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1192841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.460000Z",
"spacegroup": 38
},
{
"id": "mp-562771",
"created_at": "2022-09-04T14:42:03.247161Z",
"structure_string": "Ba6 Ga2 Co11 O26\n1.0\n2.905953 -5.033259 0.000000\n2.905953 5.033259 0.000000\n0.000000 0.000000 19.260024\nBa Ga Co O\n6 2 11 26\ndirect\n0.000000 0.000000 0.194029 Ba\n0.333333 0.666667 0.331750 Ba\n0.333333 0.666667 0.553348 Ba\n0.000000 0.000000 0.805971 Ba\n0.666667 0.333333 0.668250 Ba\n0.666667 0.333333 0.446652 Ba\n0.333333 0.666667 0.153086 Ga\n0.666667 0.333333 0.846914 Ga\n0.666667 0.333333 0.126994 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.373247 Co\n0.666667 0.333333 0.275150 Co\n0.000000 0.000000 0.626753 Co\n0.333333 0.666667 0.873006 Co\n0.500000 0.000000 0.000000 Co\n0.333333 0.666667 0.724850 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.706872 0.853436 0.435770 O\n0.013904 0.506952 0.811669 O\n0.986096 0.493048 0.188331 O\n0.666667 0.333333 0.942606 O\n0.826697 0.173303 0.059228 O\n0.173303 0.346606 0.940772 O\n0.146564 0.293128 0.435770 O\n0.653394 0.826697 0.940772 O\n0.853436 0.706872 0.564230 O\n0.293128 0.146564 0.564230 O\n0.146564 0.853436 0.435770 O\n0.162350 0.837650 0.684447 O\n0.853436 0.146564 0.564230 O\n0.173303 0.826697 0.940772 O\n0.493048 0.506952 0.811669 O\n0.675301 0.837650 0.684447 O\n0.506952 0.013904 0.188331 O\n0.837650 0.675301 0.315553 O\n0.162350 0.324699 0.684447 O\n0.506952 0.493048 0.188331 O\n0.826697 0.653394 0.059228 O\n0.837650 0.162350 0.315553 O\n0.493048 0.986096 0.811669 O\n0.346606 0.173303 0.059228 O\n0.324699 0.162350 0.315553 O\n0.333333 0.666667 0.057394 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Co",
"O"
],
"chemical_system": "Ba-Co-Ga-O",
"density": 5.976116033098123,
"density_atomic": 0.07987076231273085,
"volume": 563.4101728465324,
"volume_molar": 7.539856369994996,
"formula_full": "Ba6 Ga2 Co11 O26",
"formula_reduced": "Ba6Ga2Co11O26",
"formula_anonymous": "A2B6C11D26",
"energy": -307.5402218,
"energy_per_atom": -6.834227151111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.6602218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0892603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.608000Z",
"spacegroup": 164
},
{
"id": "mp-862779",
"created_at": "2022-09-04T14:42:03.248095Z",
"structure_string": "Tc6 Os2\n1.0\n2.765550 -4.790074 0.000000\n2.765550 4.790074 0.000000\n0.000000 0.000000 4.381030\nTc Os\n6 2\ndirect\n0.833633 0.166367 0.750000 Tc\n0.332734 0.166367 0.750000 Tc\n0.833633 0.667266 0.750000 Tc\n0.166367 0.833633 0.250000 Tc\n0.667266 0.833633 0.250000 Tc\n0.166367 0.332734 0.250000 Tc\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tc",
"Os"
],
"chemical_system": "Os-Tc",
"density": 13.85481799898635,
"density_atomic": 0.06892234204647454,
"volume": 116.07266616978245,
"volume_molar": 8.7375741757865,
"formula_full": "Tc6 Os2",
"formula_reduced": "Tc3Os",
"formula_anonymous": "AB3",
"energy": -85.0623029,
"energy_per_atom": -10.6327878625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.0623029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.003000Z",
"spacegroup": 194
},
{
"id": "mp-1184237",
"created_at": "2022-09-04T14:42:03.250234Z",
"structure_string": "Er1 Zr1 Ru2\n1.0\n0.000000 3.323466 3.323466\n3.323466 0.000000 3.323466\n3.323466 3.323466 0.000000\nEr Zr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Zr",
"Ru"
],
"chemical_system": "Er-Ru-Zr",
"density": 10.418159468378798,
"density_atomic": 0.05448240561186511,
"volume": 73.41819721574271,
"volume_molar": 11.053367949466068,
"formula_full": "Er1 Zr1 Ru2",
"formula_reduced": "ErZrRu2",
"formula_anonymous": "ABC2",
"energy": -33.83824007,
"energy_per_atom": -8.4595600175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.83824007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.633000Z",
"spacegroup": 225
},
{
"id": "mp-1046206",
"created_at": "2022-09-04T14:42:03.254209Z",
"structure_string": "Sr2 Zn2 Sn2 P4 O16\n1.0\n5.564937 0.000000 0.000000\n-0.865889 7.149906 0.000000\n-2.624028 -3.367699 9.081244\nSr Zn Sn P O\n2 2 2 4 16\ndirect\n0.801600 0.249216 0.037497 Sr\n0.198400 0.750784 0.962503 Sr\n0.619086 0.281960 0.638412 Zn\n0.380914 0.718040 0.361588 Zn\n0.958167 0.752553 0.579439 Sn\n0.041833 0.247447 0.420561 Sn\n0.844542 0.798557 0.212701 P\n0.155458 0.201443 0.787299 P\n0.463945 0.268450 0.279993 P\n0.536055 0.731550 0.720007 P\n0.127336 0.359241 0.921174 O\n0.575534 0.749391 0.229582 O\n0.119928 0.988603 0.800756 O\n0.727751 0.584484 0.702874 O\n0.424466 0.250609 0.770418 O\n0.516675 0.814028 0.589299 O\n0.483325 0.185972 0.410701 O\n0.641817 0.891921 0.871808 O\n0.880072 0.011397 0.199244 O\n0.358183 0.108079 0.128192 O\n0.872664 0.640759 0.078826 O\n0.065732 0.820613 0.355187 O\n0.934268 0.179387 0.644813 O\n0.733111 0.385748 0.300397 O\n0.272249 0.415516 0.297126 O\n0.266889 0.614252 0.699603 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Sr-Zn",
"density": 4.2434183217912045,
"density_atomic": 0.0719560672496685,
"volume": 361.33158736687045,
"volume_molar": 8.369191077528967,
"formula_full": "Sr2 Zn2 Sn2 P4 O16",
"formula_reduced": "SrZnSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -182.50331461,
"energy_per_atom": -7.019358254230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.51131461,
"band_gap": 3.2387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.505000Z",
"spacegroup": 2
},
{
"id": "mp-780454",
"created_at": "2022-09-04T14:42:03.259345Z",
"structure_string": "Sr4 Ca8 I24\n1.0\n7.340060 0.000000 0.000000\n0.000000 8.977655 0.000000\n0.000000 3.825448 24.059896\nSr Ca I\n4 8 24\ndirect\n0.004544 0.110637 0.586157 Sr\n0.495456 0.110637 0.086157 Sr\n0.504544 0.889363 0.913843 Sr\n0.995456 0.889363 0.413843 Sr\n0.486624 0.254849 0.751476 Ca\n0.985864 0.396848 0.915615 Ca\n0.013376 0.254849 0.251476 Ca\n0.514136 0.396848 0.415615 Ca\n0.485864 0.603152 0.584385 Ca\n0.986624 0.745151 0.748524 Ca\n0.014136 0.603152 0.084385 Ca\n0.513376 0.745151 0.248524 Ca\n0.749810 0.989598 0.801232 I\n0.257002 0.185801 0.860525 I\n0.751039 0.125015 0.974063 I\n0.750190 0.989598 0.301232 I\n0.242998 0.185801 0.360525 I\n0.748961 0.125015 0.474063 I\n0.259200 0.385984 0.520866 I\n0.715466 0.326179 0.642517 I\n0.237041 0.517270 0.691340 I\n0.737041 0.482730 0.808660 I\n0.240800 0.385984 0.020866 I\n0.215466 0.673821 0.857483 I\n0.784534 0.326179 0.142517 I\n0.759200 0.614016 0.979134 I\n0.262959 0.517270 0.191340 I\n0.762959 0.482730 0.308660 I\n0.284534 0.673821 0.357483 I\n0.740800 0.614016 0.479134 I\n0.251039 0.874985 0.525937 I\n0.757002 0.814199 0.639475 I\n0.249810 0.010402 0.698768 I\n0.248961 0.874985 0.025937 I\n0.742998 0.814199 0.139475 I\n0.250190 0.010402 0.198768 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.892811192034535,
"density_atomic": 0.022706292758316322,
"volume": 1585.4635709660167,
"volume_molar": 26.52190220613778,
"formula_full": "Sr4 Ca8 I24",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -127.06438152,
"energy_per_atom": -3.529566153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.96838151999998,
"band_gap": 3.4686000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0181486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.306000Z",
"spacegroup": 14
},
{
"id": "mp-697692",
"created_at": "2022-09-04T14:42:03.266698Z",
"structure_string": "Li4 Cr4 P8 O32\n1.0\n9.023584 0.000000 0.000000\n0.000000 4.709478 0.000000\n0.000000 1.170730 13.970590\nLi Cr P O\n4 4 8 32\ndirect\n0.156102 0.542684 0.372442 Li\n0.656102 0.457316 0.127558 Li\n0.343898 0.542684 0.872442 Li\n0.843898 0.457316 0.627558 Li\n0.932851 0.358642 0.849125 Cr\n0.567149 0.358642 0.349125 Cr\n0.067149 0.641358 0.150875 Cr\n0.432851 0.641358 0.650875 Cr\n0.401122 0.844797 0.236788 P\n0.901122 0.155203 0.263212 P\n0.775634 0.856776 0.431482 P\n0.598878 0.155203 0.763212 P\n0.224366 0.143224 0.568518 P\n0.098878 0.844797 0.736788 P\n0.275634 0.143224 0.068518 P\n0.724366 0.856776 0.931482 P\n0.260452 0.764872 0.757438 O\n0.915244 0.991425 0.368033 O\n0.829512 0.113878 0.941234 O\n0.061299 0.477724 0.912615 O\n0.084756 0.008575 0.631967 O\n0.709892 0.646765 0.364501 O\n0.170488 0.886122 0.058766 O\n0.041255 0.038039 0.810534 O\n0.541255 0.961961 0.689466 O\n0.938701 0.522276 0.087385 O\n0.790108 0.646765 0.864501 O\n0.584756 0.991425 0.868033 O\n0.670488 0.113878 0.441234 O\n0.329512 0.886122 0.558766 O\n0.209892 0.353235 0.135499 O\n0.504927 0.582808 0.229565 O\n0.495073 0.417192 0.770435 O\n0.004927 0.417192 0.270435 O\n0.239548 0.764872 0.257438 O\n0.415244 0.008575 0.131967 O\n0.995073 0.582808 0.729565 O\n0.290108 0.353235 0.635499 O\n0.561299 0.522276 0.587385 O\n0.836568 0.737915 0.524707 O\n0.438701 0.477724 0.412615 O\n0.958745 0.961961 0.189466 O\n0.663432 0.737915 0.024707 O\n0.739548 0.235128 0.242562 O\n0.336568 0.262085 0.975293 O\n0.760452 0.235128 0.742562 O\n0.458745 0.038039 0.310534 O\n0.163432 0.262085 0.475293 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.784403649790658,
"density_atomic": 0.08084899988112387,
"volume": 593.6993663567475,
"volume_molar": 7.4486274027565464,
"formula_full": "Li4 Cr4 P8 O32",
"formula_reduced": "LiCr(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -361.72947493,
"energy_per_atom": -7.536030727708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.74947493,
"band_gap": 1.2457,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9556722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.859000Z",
"spacegroup": 14
},
{
"id": "mp-1273488",
"created_at": "2022-09-04T14:42:03.268544Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.011495 0.018273 0.014445\n-2.990370 5.266391 0.016350\n-2.987963 -1.723621 9.883381\nMg Mn O\n4 8 16\ndirect\n0.007742 0.518255 0.506541 Mg\n0.990782 0.017708 0.005167 Mg\n0.372232 0.442609 0.812550 Mg\n0.378755 0.935080 0.313151 Mg\n0.756282 0.865932 0.620618 Mn\n0.750079 0.351966 0.118634 Mn\n0.367557 0.938797 0.813003 Mn\n0.367526 0.685835 0.061019 Mn\n0.875069 0.445701 0.813481 Mn\n0.380384 0.433155 0.313855 Mn\n0.381890 0.191573 0.561796 Mn\n0.876842 0.928990 0.311586 Mn\n0.602394 0.071973 0.669658 O\n0.601596 0.533105 0.200742 O\n0.118322 0.818252 0.938206 O\n0.167932 0.326871 0.442247 O\n0.167957 0.087190 0.682433 O\n0.169317 0.565009 0.198059 O\n0.608508 0.290679 0.910629 O\n0.617248 0.784822 0.413560 O\n0.611520 0.518479 0.686659 O\n0.619854 0.010402 0.192605 O\n0.123911 0.353969 0.933957 O\n0.140581 0.858114 0.437847 O\n0.132867 0.588530 0.708641 O\n0.136666 0.080967 0.211174 O\n0.583050 0.802710 0.936941 O\n0.593140 0.303322 0.435240 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.193386102782612,
"density_atomic": 0.08919835410405713,
"volume": 313.9071374269499,
"volume_molar": 6.751403454120559,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.36600809,
"energy_per_atom": -7.977357431785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.03000809,
"band_gap": 0.2754999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.262000Z",
"spacegroup": 1
}
]
}