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{
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"results": [
{
"id": "mp-1523104",
"created_at": "2022-09-04T14:41:45.867895Z",
"structure_string": "Sr2 Ca2 Sm2 Bi2 O12\n1.0\n5.908828 0.000144 0.010704\n0.007822 6.095787 -0.001781\n0.028324 0.007016 8.503562\nSr Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.511514 0.551760 0.250067 Sr\n0.488486 0.448240 0.749933 Sr\n0.985716 0.048618 0.247881 Ca\n0.014284 0.951382 0.752119 Ca\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.180720 0.204832 0.934284 O\n0.315445 0.708495 0.556987 O\n0.819280 0.795168 0.065716 O\n0.684555 0.291505 0.443013 O\n0.293096 0.691388 0.947964 O\n0.206484 0.187578 0.566353 O\n0.706904 0.308612 0.052036 O\n0.793516 0.812422 0.433647 O\n0.375189 0.962477 0.261689 O\n0.102814 0.437760 0.238767 O\n0.624811 0.037523 0.738311 O\n0.897186 0.562240 0.761233 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Bi-Ca-O-Sm-Sr",
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"volume": 306.287649953882,
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"formula_full": "Sr2 Ca2 Sm2 Bi2 O12",
"formula_reduced": "SrCaSmBiO6",
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"energy": -140.11406885,
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"updated_at": "2021-11-28T01:35:24.208000Z",
"spacegroup": 2
},
{
"id": "mp-1233879",
"created_at": "2022-09-04T14:41:46.138655Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.224640 0.288246 0.005416\n-0.303917 4.859716 -6.246106\n0.289505 -5.004081 -3.240741\nMg Mn O F\n1 6 4 8\ndirect\n0.479444 0.490923 0.481209 Mg\n0.487643 0.004242 0.499614 Mn\n0.634921 0.684330 0.139195 Mn\n0.458741 0.316337 0.885365 Mn\n0.973066 0.681018 0.648907 Mn\n0.984191 0.306328 0.355138 Mn\n0.013060 0.983111 0.992574 Mn\n0.857638 0.754616 0.930702 O\n0.647421 0.734785 0.472850 O\n0.637864 0.439476 0.174064 O\n0.341076 0.262970 0.539646 O\n0.811922 0.427090 0.653146 F\n0.829621 0.066249 0.303756 F\n0.680411 0.089669 0.822653 F\n0.327787 0.577334 0.793177 F\n0.365425 0.895794 0.157052 F\n0.127612 0.579202 0.367837 F\n0.156503 0.227299 0.041548 F\n0.171761 0.912556 0.668652 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.8662080439536823,
"density_atomic": 0.07762065031496931,
"volume": 244.78022179538232,
"volume_molar": 7.7584260574516435,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.41637419,
"energy_per_atom": -7.4429670626315785,
"energy_above_hull": null,
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"energy_uncorrected": -124.96437419,
"band_gap": 0.1465999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.715000Z",
"spacegroup": 1
},
{
"id": "mp-973022",
"created_at": "2022-09-04T14:41:46.153241Z",
"structure_string": "Sc1 Ru3\n1.0\n-1.949259 1.949259 4.022291\n1.949259 -1.949259 4.022291\n1.949259 1.949259 -4.022291\nSc Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"Ru"
],
"chemical_system": "Ru-Sc",
"density": 9.457204298797947,
"density_atomic": 0.0654315813698843,
"volume": 61.13255886921066,
"volume_molar": 9.203721863234327,
"formula_full": "Sc1 Ru3",
"formula_reduced": "ScRu3",
"formula_anonymous": "AB3",
"energy": -34.35634744,
"energy_per_atom": -8.58908686,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.35634744,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1049611,
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"updated_at": "2021-11-28T01:35:25.359000Z",
"spacegroup": 139
},
{
"id": "mp-1226991",
"created_at": "2022-09-04T14:41:46.589939Z",
"structure_string": "Ce2 Al6 Cu1 Au1\n1.0\n4.291276 0.000000 0.000000\n0.000000 4.291276 0.000000\n0.000000 0.000000 10.677121\nCe Al Cu Au\n2 6 1 1\ndirect\n0.000000 0.000000 0.999761 Ce\n0.500000 0.500000 0.491040 Ce\n0.500000 0.000000 0.246250 Al\n0.000000 0.500000 0.759080 Al\n0.000000 0.500000 0.246250 Al\n0.500000 0.000000 0.759080 Al\n0.000000 0.000000 0.397418 Al\n0.500000 0.500000 0.911654 Al\n0.500000 0.500000 0.133857 Cu\n0.000000 0.000000 0.629611 Au\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Cu",
"Au"
],
"chemical_system": "Al-Au-Ce-Cu",
"density": 5.934048279999643,
"density_atomic": 0.05085959998028484,
"volume": 196.61971395520982,
"volume_molar": 11.8407159362921,
"formula_full": "Ce2 Al6 Cu1 Au1",
"formula_reduced": "Ce2Al6CuAu",
"formula_anonymous": "ABC2D6",
"energy": -47.15628211000001,
"energy_per_atom": -4.715628211,
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"energy_uncorrected": -47.15628211000001,
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"updated_at": "2021-11-28T01:35:25.962000Z",
"spacegroup": 99
},
{
"id": "mp-727792",
"created_at": "2022-09-04T14:41:45.278678Z",
"structure_string": "Na2 Cd4 Ge6 O18\n1.0\n8.141995 0.000000 0.000000\n-1.581344 7.017653 0.000000\n-0.500594 -0.140785 7.238674\nNa Cd Ge O\n2 4 6 18\ndirect\n0.561456 0.261942 0.352479 Na\n0.438544 0.738058 0.647521 Na\n0.852997 0.589278 0.141354 Cd\n0.147003 0.410722 0.858646 Cd\n0.851596 0.089507 0.133036 Cd\n0.148404 0.910493 0.866964 Cd\n0.790367 0.591695 0.652817 Ge\n0.209633 0.408305 0.347183 Ge\n0.793148 0.052858 0.648364 Ge\n0.206852 0.947142 0.351636 Ge\n0.540545 0.261338 0.858288 Ge\n0.459455 0.738662 0.141712 Ge\n0.941296 0.611178 0.839621 O\n0.058704 0.388822 0.160379 O\n0.950576 0.108231 0.830744 O\n0.049424 0.891769 0.169256 O\n0.584727 0.470661 0.718737 O\n0.415273 0.529339 0.281263 O\n0.589419 0.079844 0.709761 O\n0.410581 0.920156 0.290239 O\n0.673936 0.794934 0.103840 O\n0.326064 0.205066 0.896160 O\n0.675577 0.292140 0.060701 O\n0.324423 0.707860 0.939299 O\n0.814220 0.486479 0.437593 O\n0.185780 0.513521 0.562407 O\n0.843301 0.173783 0.440980 O\n0.156699 0.826217 0.559020 O\n0.733753 0.808003 0.583046 O\n0.266247 0.191997 0.416954 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-Na-O",
"density": 4.895897661982092,
"density_atomic": 0.0725336471309651,
"volume": 413.6011518327857,
"volume_molar": 8.302547849450558,
"formula_full": "Na2 Cd4 Ge6 O18",
"formula_reduced": "NaCd2(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -178.67321213000002,
"energy_per_atom": -5.955773737666667,
"energy_above_hull": null,
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"energy_uncorrected": -166.30721213,
"band_gap": 0.6238999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.952000Z",
"spacegroup": 2
},
{
"id": "mp-1212170",
"created_at": "2022-09-04T14:41:45.330961Z",
"structure_string": "Sr8 Cd22\n1.0\n0.000000 0.000000 7.936055\n-7.770125 7.770125 3.968028\n-7.770125 -7.770125 3.968028\nSr Cd\n8 22\ndirect\n0.693384 0.136351 0.863649 Sr\n0.693384 0.863649 0.136351 Sr\n0.807032 0.636351 0.636351 Sr\n0.556616 0.636351 0.363649 Sr\n0.556616 0.363649 0.636351 Sr\n0.079735 0.363649 0.363649 Sr\n0.442968 0.863649 0.863649 Sr\n0.170265 0.136351 0.136351 Sr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.500000 0.500000 Cd\n0.125000 0.750000 0.250000 Cd\n0.125000 0.250000 0.750000 Cd\n0.625000 0.250000 0.250000 Cd\n0.125000 0.750000 0.750000 Cd\n0.373643 0.876980 0.590627 Cd\n0.841251 0.123020 0.409373 Cd\n0.214271 0.909373 0.376980 Cd\n0.876357 0.909373 0.623020 Cd\n0.876357 0.623020 0.909373 Cd\n0.500623 0.090627 0.623020 Cd\n0.408749 0.090627 0.376980 Cd\n0.408749 0.376980 0.090627 Cd\n0.035729 0.123020 0.590627 Cd\n0.035729 0.590627 0.123020 Cd\n0.749377 0.876980 0.409373 Cd\n0.749377 0.409373 0.876980 Cd\n0.373643 0.590627 0.876980 Cd\n0.841251 0.409373 0.123020 Cd\n0.500623 0.623020 0.090627 Cd\n0.214271 0.376980 0.909373 Cd\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 5.500037086849256,
"density_atomic": 0.031306216127468874,
"volume": 958.2761416406767,
"volume_molar": 19.23624603969951,
"formula_full": "Sr8 Cd22",
"formula_reduced": "Sr4Cd11",
"formula_anonymous": "A4B11",
"energy": -35.67423842,
"energy_per_atom": -1.1891412806666668,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.693000Z",
"spacegroup": 141
},
{
"id": "mp-773196",
"created_at": "2022-09-04T14:41:45.333323Z",
"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
"nsites": 22,
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"elements": [
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"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-O-S",
"density": 2.5226858996958477,
"density_atomic": 0.07529394316539559,
"volume": 292.18817709776954,
"volume_molar": 7.998174231320801,
"formula_full": "Li2 Co2 C2 S2 O14",
"formula_reduced": "LiCoCSO7",
"formula_anonymous": "ABCDE7",
"energy": -153.17238577,
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"updated_at": "2021-11-28T01:35:26.215000Z",
"spacegroup": 4
},
{
"id": "mp-1104285",
"created_at": "2022-09-04T14:41:45.415386Z",
"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-N-Ni-Rb",
"density": 2.6652797222075155,
"density_atomic": 0.048502185462565746,
"volume": 288.6467870773633,
"volume_molar": 12.416225583583076,
"formula_full": "Rb2 Ni2 C4 N4 Cl2",
"formula_reduced": "RbNiC2N2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -94.29506724,
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"updated_at": "2021-11-28T01:35:23.969000Z",
"spacegroup": 139
},
{
"id": "mp-643756",
"created_at": "2022-09-04T14:41:45.461474Z",
"structure_string": "Eu2 Mg2 H8\n1.0\n1.939626 -6.566629 0.000000\n1.939626 6.566629 0.000000\n0.000000 0.000000 5.568230\nEu Mg H\n2 2 8\ndirect\n0.151885 0.848115 0.255965 Eu\n0.848115 0.151885 0.755965 Eu\n0.414309 0.585691 0.304256 Mg\n0.585691 0.414309 0.804256 Mg\n0.330349 0.669651 0.024888 H\n0.669651 0.330349 0.524888 H\n0.295831 0.704169 0.510033 H\n0.704169 0.295831 0.010033 H\n0.072826 0.927174 0.847349 H\n0.927174 0.072826 0.347349 H\n0.544065 0.455935 0.156509 H\n0.455935 0.544065 0.656509 H\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.221521560031172,
"density_atomic": 0.08460063195962572,
"volume": 141.8429120686333,
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"formula_full": "Eu2 Mg2 H8",
"formula_reduced": "EuMgH4",
"formula_anonymous": "ABC4",
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"spacegroup": 36
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{
"id": "mp-1057437",
"created_at": "2022-09-04T14:41:45.492930Z",
"structure_string": "Rb1 S1\n1.0\n0.000000 3.402904 3.402904\n3.402904 0.000000 3.402904\n3.402904 3.402904 0.000000\nRb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
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"volume": 78.80959352658651,
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"energy": -6.25514983,
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"energy_above_hull": null,
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{
"id": "mp-1196133",
"created_at": "2022-09-04T14:41:45.498180Z",
"structure_string": "U8 P4 Cl44 O4\n1.0\n8.517192 0.000000 0.000000\n0.000000 8.615967 0.000000\n0.000000 0.000000 23.596550\nU P Cl O\n8 4 44 4\ndirect\n0.250000 0.220462 0.147285 U\n0.250000 0.720462 0.352715 U\n0.750000 0.779538 0.852715 U\n0.750000 0.279538 0.647285 U\n0.250000 0.278077 0.713215 U\n0.250000 0.778077 0.786785 U\n0.750000 0.721923 0.286785 U\n0.750000 0.221923 0.213215 U\n0.250000 0.282589 0.985757 P\n0.250000 0.782589 0.514243 P\n0.750000 0.717411 0.014243 P\n0.750000 0.217411 0.485757 P\n0.063665 0.211664 0.942745 Cl\n0.436335 0.711664 0.557255 Cl\n0.563665 0.788336 0.057255 Cl\n0.936335 0.288336 0.442745 Cl\n0.936335 0.788336 0.057255 Cl\n0.563665 0.288336 0.442745 Cl\n0.436335 0.211664 0.942745 Cl\n0.063665 0.711664 0.557255 Cl\n0.557166 0.279800 0.743361 Cl\n0.942834 0.779800 0.756639 Cl\n0.057166 0.720200 0.256639 Cl\n0.442834 0.220200 0.243361 Cl\n0.442834 0.720200 0.256639 Cl\n0.057166 0.220200 0.243361 Cl\n0.942834 0.279800 0.743361 Cl\n0.557166 0.779800 0.756639 Cl\n0.059520 0.284287 0.614174 Cl\n0.440480 0.784287 0.885826 Cl\n0.559520 0.715713 0.385826 Cl\n0.940480 0.215713 0.114174 Cl\n0.940480 0.715713 0.385826 Cl\n0.559520 0.215713 0.114174 Cl\n0.440480 0.284287 0.614174 Cl\n0.059520 0.784287 0.885826 Cl\n0.250000 0.012720 0.519371 Cl\n0.250000 0.512720 0.980629 Cl\n0.750000 0.987280 0.480629 Cl\n0.750000 0.487280 0.019371 Cl\n0.250000 0.010884 0.359807 Cl\n0.250000 0.510884 0.140193 Cl\n0.750000 0.989116 0.640193 Cl\n0.750000 0.489116 0.859807 Cl\n0.250000 0.085380 0.812138 Cl\n0.250000 0.585380 0.687862 Cl\n0.750000 0.914620 0.187862 Cl\n0.750000 0.414620 0.312138 Cl\n0.250000 0.428095 0.361533 Cl\n0.250000 0.928095 0.138467 Cl\n0.750000 0.571905 0.638467 Cl\n0.750000 0.071905 0.861533 Cl\n0.250000 0.471697 0.815250 Cl\n0.250000 0.971697 0.684750 Cl\n0.750000 0.528303 0.184750 Cl\n0.750000 0.028303 0.315250 Cl\n0.250000 0.725105 0.454534 O\n0.250000 0.225105 0.045466 O\n0.750000 0.274895 0.545466 O\n0.750000 0.774895 0.954534 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"U",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-U",
"density": 3.5021725720552785,
"density_atomic": 0.03464992314107285,
"volume": 1731.6055725641143,
"volume_molar": 17.379954164635816,
"formula_full": "U8 P4 Cl44 O4",
"formula_reduced": "U2PCl11O",
"formula_anonymous": "ABC2D11",
"energy": -334.11130247,
"energy_per_atom": -5.568521707833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.34730247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.5298852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.645000Z",
"spacegroup": 62
},
{
"id": "mp-765477",
"created_at": "2022-09-04T14:41:45.519866Z",
"structure_string": "La8 Mn7 O24\n1.0\n7.865820 0.000000 0.000000\n-0.127227 7.869975 0.000000\n-3.745833 -3.797495 7.802282\nLa Mn O\n8 7 24\ndirect\n0.862364 0.384653 0.242932 La\n0.620031 0.138185 0.760248 La\n0.615735 0.613479 0.765280 La\n0.859287 0.862872 0.244929 La\n0.379969 0.861815 0.239752 La\n0.137636 0.615347 0.757068 La\n0.140713 0.137128 0.755071 La\n0.384265 0.386521 0.234720 La\n0.500000 0.000000 0.000000 Mn\n0.750264 0.250848 0.499968 Mn\n0.755722 0.755066 0.511334 Mn\n0.000000 0.500000 0.000000 Mn\n0.249736 0.749152 0.500031 Mn\n0.244278 0.244934 0.488666 Mn\n0.000000 0.000000 0.000000 Mn\n0.947758 0.735066 0.967889 O\n0.909359 0.343004 0.748280 O\n0.840261 0.917548 0.756201 O\n0.751509 0.456033 0.975032 O\n0.979480 0.196556 0.460542 O\n0.804305 0.518129 0.537730 O\n0.703854 0.985958 0.468209 O\n0.458557 0.219729 0.968142 O\n0.405756 0.836919 0.748454 O\n0.767707 0.052083 0.033035 O\n0.666239 0.613548 0.273471 O\n0.518093 0.296108 0.533306 O\n0.333761 0.386452 0.726529 O\n0.481907 0.703892 0.466694 O\n0.232293 0.947917 0.966965 O\n0.594244 0.163081 0.251546 O\n0.296146 0.014042 0.531791 O\n0.541443 0.780271 0.031858 O\n0.195695 0.481871 0.462270 O\n0.248491 0.543967 0.024968 O\n0.020520 0.803444 0.539458 O\n0.159739 0.082452 0.243799 O\n0.090641 0.656996 0.251720 O\n0.052242 0.264934 0.032111 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.462800409016519,
"density_atomic": 0.08074685337452882,
"volume": 482.9909571721138,
"volume_molar": 7.4580500766605144,
"formula_full": "La8 Mn7 O24",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
"energy": -338.6912093,
"energy_per_atom": -8.684389982051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.5272093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0031844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 2
}
]
}