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{
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{
"id": "mp-4252",
"created_at": "2022-09-04T14:39:42.840293Z",
"structure_string": "Sn4 P4 S12\n1.0\n7.731397 0.000000 0.000000\n0.000000 6.630607 0.000000\n0.000000 6.388693 9.450518\nSn P S\n4 4 12\ndirect\n0.641805 0.261495 0.776599 Sn\n0.141805 0.738505 0.723401 Sn\n0.358195 0.738505 0.223401 Sn\n0.858195 0.261495 0.276599 Sn\n0.604109 0.627669 0.928814 P\n0.104109 0.372331 0.571186 P\n0.395891 0.372331 0.071186 P\n0.895891 0.627669 0.428814 P\n0.496996 0.862676 0.735608 S\n0.996996 0.137324 0.764392 S\n0.503004 0.137324 0.264392 S\n0.003004 0.862676 0.235608 S\n0.684296 0.794272 0.026033 S\n0.184296 0.205728 0.473967 S\n0.315704 0.205728 0.973967 S\n0.815704 0.794272 0.526033 S\n0.796493 0.411477 0.936421 S\n0.296493 0.588523 0.563579 S\n0.203507 0.588523 0.063579 S\n0.703507 0.411477 0.436421 S\n",
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"spacegroup": 14
},
{
"id": "mp-777460",
"created_at": "2022-09-04T14:39:43.131291Z",
"structure_string": "Mn4 P4 O16\n1.0\n6.649835 0.000095 -0.000001\n-0.000240 8.613803 -0.000001\n-0.000001 0.000000 4.816286\nMn P O\n4 4 16\ndirect\n0.000000 0.499999 0.500002 Mn\n0.999999 0.000000 0.999997 Mn\n0.499999 0.500001 0.500002 Mn\n0.500000 0.999999 0.000001 Mn\n0.249999 0.822054 0.538755 P\n0.249999 0.322054 0.961244 P\n0.750001 0.677946 0.038756 P\n0.750001 0.177946 0.461244 P\n0.056268 0.875629 0.685945 O\n0.056268 0.375629 0.814056 O\n0.250000 0.876338 0.235062 O\n0.249998 0.637526 0.568301 O\n0.250000 0.376338 0.264938 O\n0.249998 0.137526 0.931699 O\n0.443731 0.875631 0.685944 O\n0.443731 0.375631 0.814056 O\n0.556269 0.624369 0.185944 O\n0.556269 0.124369 0.314056 O\n0.750002 0.862474 0.068300 O\n0.750000 0.623662 0.735062 O\n0.750002 0.362474 0.431699 O\n0.750000 0.123662 0.764938 O\n0.943733 0.624371 0.185945 O\n0.943733 0.124371 0.314055 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"density": 3.6092744076100267,
"density_atomic": 0.08699477491070805,
"volume": 275.87863782202714,
"volume_molar": 6.9224166235054465,
"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -196.08618552,
"energy_per_atom": -8.17025773,
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"updated_at": "2021-11-28T01:34:33.757000Z",
"spacegroup": 62
},
{
"id": "mp-558250",
"created_at": "2022-09-04T14:39:43.140389Z",
"structure_string": "Mo4 H8 C8 O16\n1.0\n11.523964 0.000000 0.000000\n0.000000 5.636859 0.000000\n0.000000 2.875205 7.613450\nMo H C O\n4 8 8 16\ndirect\n0.451739 0.345009 0.488929 Mo\n0.548261 0.654991 0.511071 Mo\n0.048261 0.345009 0.988929 Mo\n0.951739 0.654991 0.011071 Mo\n0.560981 0.734599 0.003891 H\n0.281026 0.897320 0.905827 H\n0.718974 0.102680 0.094173 H\n0.781026 0.102680 0.594173 H\n0.439019 0.265401 0.996109 H\n0.939019 0.734599 0.503891 H\n0.218974 0.897320 0.405827 H\n0.060981 0.265401 0.496109 H\n0.798570 0.217994 0.063861 C\n0.956566 0.670302 0.645727 C\n0.201430 0.782006 0.936139 C\n0.298570 0.782006 0.436139 C\n0.456566 0.329698 0.854273 C\n0.043434 0.329698 0.354273 C\n0.543434 0.670302 0.145727 C\n0.701430 0.217994 0.563861 C\n0.982756 0.530777 0.286176 O\n0.584073 0.798164 0.235680 O\n0.393358 0.883964 0.463733 O\n0.415927 0.201836 0.764320 O\n0.106642 0.883964 0.963733 O\n0.294212 0.553978 0.439821 O\n0.517244 0.530777 0.786176 O\n0.915927 0.798164 0.735680 O\n0.205788 0.553978 0.939821 O\n0.794212 0.446022 0.060179 O\n0.705788 0.446022 0.560179 O\n0.482756 0.469223 0.213824 O\n0.606642 0.116036 0.536267 O\n0.017244 0.469223 0.713824 O\n0.084073 0.201836 0.264320 O\n0.893358 0.116036 0.036267 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-Mo-O",
"density": 2.4977145949116792,
"density_atomic": 0.07279171244340263,
"volume": 494.56179545152065,
"volume_molar": 8.273113185353846,
"formula_full": "Mo4 H8 C8 O16",
"formula_reduced": "MoH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -261.95049357,
"energy_per_atom": -7.2764025991666665,
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"updated_at": "2021-11-28T01:34:26.422000Z",
"spacegroup": 14
},
{
"id": "mp-1114014",
"created_at": "2022-09-04T14:39:43.143590Z",
"structure_string": "Rb2 Na1 Sm1 Cl6\n1.0\n0.000000 5.456087 5.456087\n5.456087 0.000000 5.456087\n5.456087 5.456087 0.000000\nRb Na Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.753274 0.246726 0.246726 Cl\n0.246726 0.246726 0.753274 Cl\n0.246726 0.753274 0.753274 Cl\n0.246726 0.753274 0.246726 Cl\n0.753274 0.246726 0.753274 Cl\n0.753274 0.753274 0.246726 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Sm",
"Cl"
],
"chemical_system": "Cl-Na-Rb-Sm",
"density": 2.847298922541002,
"density_atomic": 0.03078407752798402,
"volume": 324.8432567423721,
"volume_molar": 19.562518170393844,
"formula_full": "Rb2 Na1 Sm1 Cl6",
"formula_reduced": "Rb2NaSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.56441963,
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"band_gap": 5.0726,
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"updated_at": "2021-11-28T01:34:27.064000Z",
"spacegroup": 225
},
{
"id": "mp-1022874",
"created_at": "2022-09-04T14:39:43.243147Z",
"structure_string": "Mg12 Mn2 Ga2\n1.0\n4.886495 0.000000 0.000000\n0.000000 6.218334 0.000000\n0.000000 0.000000 10.727756\nMg Mn Ga\n12 2 2\ndirect\n0.000000 0.254483 0.085102 Mg\n0.000000 0.745517 0.085102 Mg\n0.000000 0.500000 0.833710 Mg\n0.500000 0.242434 0.912510 Mg\n0.500000 0.757566 0.912510 Mg\n0.500000 0.500000 0.667595 Mg\n0.000000 0.754483 0.585102 Mg\n0.000000 0.245517 0.585102 Mg\n0.000000 0.000000 0.333710 Mg\n0.500000 0.742434 0.412510 Mg\n0.500000 0.257566 0.412510 Mg\n0.500000 0.000000 0.167595 Mg\n0.000000 0.500000 0.328201 Mn\n0.000000 0.000000 0.828201 Mn\n0.500000 0.500000 0.175268 Ga\n0.500000 0.000000 0.675268 Ga\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Ga-Mg-Mn",
"density": 2.7558247351918164,
"density_atomic": 0.04908395979157108,
"volume": 325.97207046746036,
"volume_molar": 12.269060576148034,
"formula_full": "Mg12 Mn2 Ga2",
"formula_reduced": "Mg6MnGa",
"formula_anonymous": "ABC6",
"energy": -42.65516907,
"energy_per_atom": -2.665948066875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:33.840000Z",
"spacegroup": 38
},
{
"id": "mp-758875",
"created_at": "2022-09-04T14:39:42.760435Z",
"structure_string": "Cr8 O8 F8\n1.0\n3.062606 0.000000 0.000000\n0.000000 7.746251 0.000000\n0.000000 1.297698 11.777806\nCr O F\n8 8 8\ndirect\n0.750000 0.856424 0.862423 Cr\n0.250000 0.831929 0.515464 Cr\n0.750000 0.785515 0.284380 Cr\n0.750000 0.386346 0.922217 Cr\n0.250000 0.613654 0.077783 Cr\n0.250000 0.214485 0.715620 Cr\n0.750000 0.168071 0.484536 Cr\n0.250000 0.143576 0.137577 Cr\n0.750000 0.937837 0.421805 O\n0.750000 0.628026 0.957603 O\n0.250000 0.897918 0.204087 O\n0.250000 0.392714 0.817576 O\n0.750000 0.607286 0.182424 O\n0.750000 0.102082 0.795913 O\n0.250000 0.371974 0.042397 O\n0.250000 0.062163 0.578195 O\n0.250000 0.895960 0.963119 F\n0.250000 0.803745 0.769294 F\n0.750000 0.717669 0.598564 F\n0.250000 0.665729 0.390717 F\n0.750000 0.334271 0.609283 F\n0.250000 0.282331 0.401436 F\n0.750000 0.196255 0.230706 F\n0.750000 0.104040 0.036881 F\n",
"nsites": 24,
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"elements": [
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"density": 4.136002672578957,
"density_atomic": 0.08589426167952724,
"volume": 279.4133103971992,
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"formula_full": "Cr8 O8 F8",
"formula_reduced": "CrOF",
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"energy": -193.75865087,
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"spacegroup": 11
},
{
"id": "mp-999130",
"created_at": "2022-09-04T14:39:42.760614Z",
"structure_string": "Tb2 Ni2\n1.0\n1.850675 -5.112892 0.000000\n1.850675 5.112892 0.000000\n0.000000 0.000000 4.268905\nTb Ni\n2 2\ndirect\n0.861186 0.138814 0.750000 Tb\n0.138814 0.861186 0.250000 Tb\n0.572729 0.427271 0.750000 Ni\n0.427271 0.572729 0.250000 Ni\n",
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"volume": 80.78733153386342,
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"formula_full": "Tb2 Ni2",
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{
"id": "mp-754301",
"created_at": "2022-09-04T14:39:42.765821Z",
"structure_string": "Li5 Ti2 V5 O12\n1.0\n5.210100 0.231163 -0.150668\n2.482260 4.586608 0.150668\n-0.712429 1.137509 9.959051\nLi Ti V O\n5 2 5 12\ndirect\n0.159122 0.670905 0.505398 Li\n0.324846 0.835347 0.994514 Li\n0.670905 0.159122 0.994602 Li\n0.835347 0.324846 0.505486 Li\n0.919508 0.919508 0.750000 Li\n0.251946 0.251946 0.750000 Ti\n0.750860 0.750860 0.250000 Ti\n0.996864 0.505680 0.995553 V\n0.505680 0.996864 0.504447 V\n0.422162 0.422162 0.250000 V\n0.579674 0.579674 0.750000 V\n0.082874 0.082874 0.250000 V\n0.965760 0.219899 0.865245 O\n0.219899 0.965760 0.634755 O\n0.117664 0.387110 0.368374 O\n0.387110 0.117664 0.131626 O\n0.299636 0.517191 0.865678 O\n0.517191 0.299636 0.634322 O\n0.485024 0.705393 0.370950 O\n0.705393 0.485024 0.129050 O\n0.604027 0.881013 0.863940 O\n0.881013 0.604027 0.636060 O\n0.795766 0.021728 0.372333 O\n0.021728 0.795766 0.127667 O\n",
"nsites": 24,
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"density": 4.158868520070801,
"density_atomic": 0.10414937941888637,
"volume": 230.43824297284155,
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"formula_full": "Li5 Ti2 V5 O12",
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"formula_anonymous": "A2B5C5D12",
"energy": -191.99714779,
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{
"id": "mp-865806",
"created_at": "2022-09-04T14:39:42.766650Z",
"structure_string": "Lu1 Ga1 Cu2\n1.0\n0.000000 3.169278 3.169278\n3.169278 0.000000 3.169278\n3.169278 3.169278 0.000000\nLu Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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"elements": [
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"density": 9.696755683177289,
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"formula_full": "Lu1 Ga1 Cu2",
"formula_reduced": "LuGaCu2",
"formula_anonymous": "ABC2",
"energy": -17.16813968,
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"spacegroup": 225
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{
"id": "mp-1218313",
"created_at": "2022-09-04T14:39:42.769173Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.776678 1.669650 4.495286\n-2.777052 1.669666 4.495511\n-2.777020 -8.092787 4.403274\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.870722 0.254296 0.625012 Sr\n0.377657 0.247338 0.124997 La\n0.127038 0.747189 0.378028 La\n0.624732 0.751019 0.871972 La\n0.250666 0.499641 0.749818 Mn\n0.500539 0.999166 0.500173 Mn\n0.747683 0.502997 0.250046 Cr\n0.996976 0.002294 0.999972 Cr\n0.807260 0.817688 0.125002 O\n0.328014 0.797217 0.624900 O\n0.164572 0.252248 0.343584 O\n0.643184 0.257029 0.845130 O\n0.647948 0.701915 0.404881 O\n0.154108 0.679078 0.906422 O\n0.337017 0.749013 0.160414 O\n0.848078 0.749205 0.656712 O\n0.840537 0.323352 0.089616 O\n0.344125 0.308634 0.593251 O\n0.692986 0.184969 0.368850 O\n0.196159 0.175711 0.881218 O\n",
"nsites": 20,
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{
"id": "mp-1178538",
"created_at": "2022-09-04T14:39:42.769418Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n9.926233 0.000000 0.000000\n0.000000 11.080957 0.000000\n0.000000 0.000000 11.082909\nBa Ca I\n4 4 16\ndirect\n0.246946 0.250000 0.250334 Ba\n0.253054 0.750000 0.750334 Ba\n0.746946 0.250000 0.249666 Ba\n0.753054 0.750000 0.749666 Ba\n0.008644 0.250000 0.751185 Ca\n0.491356 0.750000 0.251185 Ca\n0.508644 0.250000 0.748815 Ca\n0.991356 0.750000 0.248815 Ca\n0.002916 0.965172 0.761042 I\n0.002916 0.534828 0.761042 I\n0.238561 0.750000 0.434079 I\n0.254236 0.250000 0.565180 I\n0.245764 0.750000 0.065180 I\n0.261439 0.250000 0.934079 I\n0.497084 0.465172 0.261042 I\n0.497084 0.034828 0.261042 I\n0.502916 0.965172 0.738958 I\n0.502916 0.534828 0.738958 I\n0.738561 0.750000 0.065921 I\n0.754236 0.250000 0.934820 I\n0.745764 0.750000 0.434820 I\n0.761439 0.250000 0.565921 I\n0.997084 0.465172 0.238958 I\n0.997084 0.034828 0.238958 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.7324900954832887,
"density_atomic": 0.019687734297056454,
"volume": 1219.0331115748693,
"volume_molar": 30.588287454186037,
"formula_full": "Ba4 Ca4 I16",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -86.17778349,
"energy_per_atom": -3.59074097875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.11378349,
"band_gap": 3.2671,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.280000Z",
"spacegroup": 62
},
{
"id": "mp-1027971",
"created_at": "2022-09-04T14:39:42.770121Z",
"structure_string": "Li1 Mg14 Zn1\n1.0\n6.324346 -0.009337 0.000000\n-3.170259 5.491049 0.000000\n0.000000 0.000000 10.156090\nLi Mg Zn\n1 14 1\ndirect\n0.164655 0.832327 0.125000 Li\n0.167764 0.333881 0.625000 Mg\n0.167937 0.833968 0.625000 Mg\n0.669375 0.337036 0.125000 Mg\n0.665827 0.332707 0.625000 Mg\n0.669375 0.832338 0.125000 Mg\n0.665827 0.833119 0.625000 Mg\n0.329151 0.166567 0.367686 Mg\n0.329151 0.166567 0.882314 Mg\n0.329151 0.662585 0.367686 Mg\n0.329151 0.662585 0.882314 Mg\n0.837278 0.168640 0.369784 Mg\n0.837278 0.168640 0.880216 Mg\n0.834366 0.667183 0.375142 Mg\n0.834366 0.667183 0.874858 Mg\n0.169349 0.334674 0.125000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 1.9443400876381283,
"density_atomic": 0.04540386679119367,
"volume": 352.39289361811115,
"volume_molar": 13.26349755119982,
"formula_full": "Li1 Mg14 Zn1",
"formula_reduced": "LiMg14Zn",
"formula_anonymous": "ABC14",
"energy": -25.73500854,
"energy_per_atom": -1.60843803375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.73500854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.064000Z",
"spacegroup": 38
}
]
}