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{
"id": "mp-775192",
"created_at": "2022-09-04T14:41:16.930159Z",
"structure_string": "V1 Ni3 P4 O16\n1.0\n5.797472 0.000000 0.000000\n0.000000 4.823708 0.000000\n0.000000 0.162890 9.909633\nV Ni P O\n1 3 4 16\ndirect\n0.500000 0.971899 0.724685 V\n0.000000 0.030818 0.272008 Ni\n0.000000 0.461377 0.773049 Ni\n0.500000 0.538014 0.232496 Ni\n0.500000 0.079722 0.400523 P\n0.500000 0.393340 0.905347 P\n0.000000 0.595539 0.097081 P\n0.000000 0.935592 0.590669 P\n0.500000 0.144262 0.562800 O\n0.292349 0.235253 0.336963 O\n0.707651 0.235253 0.336963 O\n0.000000 0.245206 0.606057 O\n0.000000 0.278388 0.111710 O\n0.300654 0.240323 0.825100 O\n0.699346 0.240323 0.825100 O\n0.500000 0.341156 0.052737 O\n0.000000 0.658418 0.944940 O\n0.793051 0.740261 0.169032 O\n0.206949 0.740261 0.169032 O\n0.500000 0.706563 0.865563 O\n0.500000 0.769671 0.397193 O\n0.788550 0.795958 0.675511 O\n0.211450 0.795958 0.675511 O\n0.000000 0.826445 0.449929 O\n",
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"formula_full": "V1 Ni3 P4 O16",
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"energy": -179.41910116,
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"spacegroup": 6
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{
"id": "mp-1077482",
"created_at": "2022-09-04T14:41:16.931879Z",
"structure_string": "Ti2 H4\n1.0\n2.920647 0.000000 0.000000\n0.000000 2.920647 0.000000\n0.000000 0.000000 4.868000\nTi H\n2 4\ndirect\n0.500000 0.000000 0.264086 Ti\n0.000000 0.500000 0.735914 Ti\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.345675 H\n0.500000 0.000000 0.654325 H\n",
"nsites": 6,
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"elements": [
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"H"
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"density": 3.989531548280801,
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"volume": 41.52491087842862,
"volume_molar": 4.167814305939207,
"formula_full": "Ti2 H4",
"formula_reduced": "TiH2",
"formula_anonymous": "AB2",
"energy": -32.45767819,
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"energy_uncorrected": -31.74167819,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:17.627000Z",
"spacegroup": 129
},
{
"id": "mp-1224840",
"created_at": "2022-09-04T14:41:16.933305Z",
"structure_string": "Ga2 Te3\n1.0\n-2.995933 -2.995933 0.000000\n0.000000 0.000000 -6.265383\n6.040021 -3.044088 3.132691\nGa Te\n2 3\ndirect\n0.995792 0.005249 0.991584 Ga\n0.670875 0.680332 0.341749 Ga\n0.494569 0.733693 0.989138 Te\n0.172098 0.411222 0.344195 Te\n0.833333 0.086172 0.666667 Te\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Ga-Te",
"density": 5.085833779541092,
"density_atomic": 0.029322969360170797,
"volume": 170.5147912745654,
"volume_molar": 20.537281494349052,
"formula_full": "Ga2 Te3",
"formula_reduced": "Ga2Te3",
"formula_anonymous": "A2B3",
"energy": -18.289413600000003,
"energy_per_atom": -3.657882720000001,
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"updated_at": "2021-11-28T01:35:07.806000Z",
"spacegroup": 44
},
{
"id": "mp-775025",
"created_at": "2022-09-04T14:41:18.798057Z",
"structure_string": "Mn2 Cu2 P4 O16\n1.0\n-0.183864 -0.000027 5.156973\n10.096668 0.001295 -0.381609\n0.000774 6.048589 -0.000017\nMn Cu P O\n2 2 4 16\ndirect\n0.589526 0.802763 0.250140 Mn\n0.410719 0.197346 0.749901 Mn\n0.849943 0.313349 0.249949 Cu\n0.150034 0.686546 0.750027 Cu\n0.413930 0.103506 0.249979 P\n0.586101 0.896486 0.750024 P\n0.944563 0.387210 0.749891 P\n0.055295 0.612743 0.250054 P\n0.620492 0.049657 0.749749 O\n0.379103 0.950387 0.250281 O\n0.712873 0.139321 0.249995 O\n0.287220 0.860561 0.750016 O\n0.232020 0.359286 0.749852 O\n0.768077 0.640841 0.250098 O\n0.081291 0.461119 0.250175 O\n0.918401 0.538821 0.749940 O\n0.280531 0.161870 0.046655 O\n0.280354 0.161990 0.453077 O\n0.719718 0.838164 0.546829 O\n0.719587 0.838312 0.953459 O\n0.779622 0.320915 0.944123 O\n0.779307 0.321038 0.555778 O\n0.220512 0.678872 0.055853 O\n0.220782 0.678897 0.444155 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Mn-O-P",
"density": 3.256790184831079,
"density_atomic": 0.07630796375764758,
"volume": 314.5150102055334,
"volume_molar": 7.8918902607939945,
"formula_full": "Mn2 Cu2 P4 O16",
"formula_reduced": "MnCu(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -179.14223137,
"energy_per_atom": -7.464259640416667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.666000Z",
"spacegroup": 11
},
{
"id": "mp-762930",
"created_at": "2022-09-04T14:41:18.798864Z",
"structure_string": "Li3 Ni5 O10\n1.0\n5.002303 0.025729 0.007685\n-0.925243 4.955292 -0.062735\n-1.506470 -2.917012 6.788936\nLi Ni O\n3 5 10\ndirect\n0.222132 0.919636 0.418478 Li\n0.500000 0.500000 0.500000 Li\n0.777868 0.080364 0.581522 Li\n0.106221 0.700465 0.698138 Ni\n0.000001 0.500000 0.000001 Ni\n0.302401 0.113460 0.100144 Ni\n0.697599 0.886540 0.899856 Ni\n0.893779 0.299535 0.301862 Ni\n0.052083 0.076228 0.855367 O\n0.112398 0.319604 0.538597 O\n0.324451 0.729950 0.944747 O\n0.214936 0.469613 0.239869 O\n0.450488 0.870309 0.666380 O\n0.549511 0.129691 0.333620 O\n0.785064 0.530387 0.760131 O\n0.675549 0.270051 0.055253 O\n0.887602 0.680395 0.461403 O\n0.947916 0.923772 0.144632 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.698806917623198,
"density_atomic": 0.10739214902712586,
"volume": 167.61001770672672,
"volume_molar": 5.6076173300888925,
"formula_full": "Li3 Ni5 O10",
"formula_reduced": "Li3(NiO2)5",
"formula_anonymous": "A3B5C10",
"energy": -105.87684455000002,
"energy_per_atom": -5.882046919444445,
"energy_above_hull": null,
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"energy_uncorrected": -86.30184455,
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"updated_at": "2021-11-28T01:35:08.988000Z",
"spacegroup": 2
},
{
"id": "mp-1271276",
"created_at": "2022-09-04T14:41:16.936447Z",
"structure_string": "Sb4 N4\n1.0\n5.577420 0.000000 0.000000\n0.000000 6.067920 0.000000\n0.000000 0.000000 5.158140\nSb N\n4 4\ndirect\n0.543870 0.805660 0.173610 Sb\n0.456130 0.194340 0.673610 Sb\n0.956130 0.805660 0.673610 Sb\n0.043870 0.194340 0.173610 Sb\n0.609440 0.892420 0.559510 N\n0.390560 0.107580 0.059510 N\n0.890560 0.892420 0.059510 N\n0.109440 0.107580 0.559510 N\n",
"nsites": 8,
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"elements": [
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"N"
],
"chemical_system": "N-Sb",
"density": 5.165781460938985,
"density_atomic": 0.04582723613952999,
"volume": 174.5686773612625,
"volume_molar": 13.14096434195685,
"formula_full": "Sb4 N4",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -48.48897352,
"energy_per_atom": -6.06112169,
"energy_above_hull": null,
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"energy_uncorrected": -47.04497352,
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"total_magnetization": 9.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.900000Z",
"spacegroup": 29
},
{
"id": "mp-1177363",
"created_at": "2022-09-04T14:41:16.939826Z",
"structure_string": "Li4 Mn3 Sn3 Sb2 O16\n1.0\n3.125249 5.460491 0.000000\n-3.125249 5.460491 0.000000\n0.000000 0.202803 9.951998\nLi Mn Sn Sb O\n4 3 3 2 16\ndirect\n0.661982 0.661982 0.101656 Li\n0.992714 0.992714 0.019799 Li\n0.993967 0.993967 0.505417 Li\n0.326549 0.326549 0.591317 Li\n0.830615 0.830615 0.787687 Mn\n0.173832 0.661805 0.290412 Mn\n0.661805 0.173832 0.290412 Mn\n0.339752 0.831825 0.786960 Sn\n0.831825 0.339752 0.786960 Sn\n0.173334 0.173334 0.286206 Sn\n0.672606 0.672606 0.509085 Sb\n0.342938 0.342938 0.019385 Sb\n0.346022 0.833638 0.410559 O\n0.518999 0.518999 0.653736 O\n0.658858 0.658858 0.897877 O\n0.005556 0.005556 0.691749 O\n0.008880 0.008880 0.201378 O\n0.833638 0.346022 0.410559 O\n0.511511 0.956053 0.650796 O\n0.956053 0.511511 0.650796 O\n0.167318 0.167318 0.901225 O\n0.831774 0.831774 0.414148 O\n0.039208 0.474245 0.141449 O\n0.474245 0.039208 0.141449 O\n0.325675 0.325675 0.396522 O\n0.174776 0.664417 0.905142 O\n0.480946 0.480946 0.144303 O\n0.664417 0.174776 0.905142 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08243306255992239,
"volume": 339.669534656027,
"volume_molar": 7.305491962793902,
"formula_full": "Li4 Mn3 Sn3 Sb2 O16",
"formula_reduced": "Li4Mn3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.21329157,
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"updated_at": "2021-11-28T01:35:17.769000Z",
"spacegroup": 8
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{
"id": "mp-1228804",
"created_at": "2022-09-04T14:41:20.012305Z",
"structure_string": "Al1 V1 Fe2\n1.0\n0.000000 2.925319 2.925319\n2.925319 0.000000 2.925319\n2.925319 2.925319 0.000000\nAl V Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 V\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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],
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"density": 6.288797404332348,
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"volume": 50.066783502220474,
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"formula_full": "Al1 V1 Fe2",
"formula_reduced": "AlVFe2",
"formula_anonymous": "ABC2",
"energy": -30.3241423,
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"updated_at": "2021-11-28T01:35:15.624000Z",
"spacegroup": 216
},
{
"id": "mp-865027",
"created_at": "2022-09-04T14:41:16.971500Z",
"structure_string": "Mn3 Ge1\n1.0\n0.000000 2.881892 2.881892\n2.881892 0.000000 2.881892\n2.881892 2.881892 0.000000\nMn Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"density": 8.236936809178305,
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"volume": 47.869963898939375,
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"formula_full": "Mn3 Ge1",
"formula_reduced": "Mn3Ge",
"formula_anonymous": "AB3",
"energy": -32.40951624,
"energy_per_atom": -8.10237906,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.951000Z",
"spacegroup": 225
},
{
"id": "mp-1027848",
"created_at": "2022-09-04T14:41:16.974321Z",
"structure_string": "Sr1 Mg14 Zr1\n1.0\n6.618354 -0.000000 0.000000\n-3.309177 5.731662 -0.000000\n-0.000000 -0.000000 10.299883\nSr Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.168309 0.834154 0.125000 Mg\n0.176426 0.838212 0.625000 Mg\n0.665846 0.331691 0.125000 Mg\n0.661788 0.323574 0.625000 Mg\n0.665846 0.834154 0.125000 Mg\n0.661788 0.838212 0.625000 Mg\n0.336447 0.163553 0.363924 Mg\n0.336447 0.163553 0.886076 Mg\n0.336447 0.672894 0.363924 Mg\n0.336447 0.672894 0.886076 Mg\n0.827106 0.163553 0.363924 Mg\n0.827106 0.163553 0.886076 Mg\n0.833333 0.666667 0.376938 Mg\n0.833333 0.666667 0.873062 Mg\n0.166667 0.333333 0.125000 Zr\n",
"nsites": 16,
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"elements": [
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"Mg",
"Zr"
],
"chemical_system": "Mg-Sr-Zr",
"density": 2.2062208414450453,
"density_atomic": 0.04095030366175945,
"volume": 390.71749338311383,
"volume_molar": 14.705973390921752,
"formula_full": "Sr1 Mg14 Zr1",
"formula_reduced": "SrMg14Zr",
"formula_anonymous": "ABC14",
"energy": -31.52668313,
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"updated_at": "2021-11-28T01:35:17.118000Z",
"spacegroup": 187
},
{
"id": "mp-1235768",
"created_at": "2022-09-04T14:41:18.773816Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.251701 -0.156543 0.395256\n-3.261066 5.334494 -0.395589\n0.937768 -0.541750 14.956773\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.308356 0.691846 0.360828 Ba\n0.337203 0.662942 0.783338 Ba\n0.693330 0.306765 0.632931 Ba\n0.614543 0.385715 0.902390 Ba\n0.342335 0.658630 0.083723 Ba\n0.655760 0.345067 0.212269 Ba\n0.803668 0.198805 0.001863 Li\n0.984893 0.015344 0.812669 Nb\n0.016819 0.983647 0.183622 Nb\n0.018030 0.982639 0.000992 Ir\n0.677955 0.322912 0.424270 Cl\n0.319116 0.680902 0.575509 Cl\n0.137003 0.304955 0.927477 O\n0.307831 0.199378 0.746886 O\n0.198103 0.304844 0.249500 O\n0.800613 0.692612 0.746710 O\n0.824005 0.176624 0.771403 O\n0.880852 0.660512 0.072450 O\n0.172239 0.825716 0.233661 O\n0.339590 0.119278 0.072726 O\n0.871184 0.132615 0.106370 O\n0.695890 0.864203 0.927509 O\n0.693993 0.802513 0.248633 O\n0.140023 0.858619 0.886557 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.002042006724813,
"density_atomic": 0.04911920936769078,
"volume": 488.6072131239661,
"volume_molar": 12.260255890766013,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.35274868000002,
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"spacegroup": 8
},
{
"id": "mp-1211237",
"created_at": "2022-09-04T14:41:16.987107Z",
"structure_string": "La3 As6 Pd9\n1.0\n0.000000 -4.200237 0.000000\n-8.033803 2.100119 2.639805\n0.009882 0.000000 -10.139213\nLa As Pd\n3 6 9\ndirect\n0.844877 0.689753 0.299315 La\n0.155123 0.310247 0.700685 La\n0.000000 0.000000 0.000000 La\n0.800881 0.601761 0.869781 As\n0.199119 0.398239 0.130219 As\n0.537987 0.075974 0.784214 As\n0.462013 0.924026 0.215786 As\n0.635825 0.271649 0.452020 As\n0.364175 0.728351 0.547980 As\n0.956540 0.913080 0.667443 Pd\n0.043460 0.086920 0.332557 Pd\n0.779589 0.559178 0.608326 Pd\n0.220411 0.440822 0.391674 Pd\n0.376782 0.753564 0.799848 Pd\n0.623218 0.246436 0.200152 Pd\n0.500000 0.000000 0.500000 Pd\n0.680127 0.360254 0.968464 Pd\n0.319873 0.639746 0.031536 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"As",
"Pd"
],
"chemical_system": "As-La-Pd",
"density": 8.855641140631924,
"density_atomic": 0.05262745758611838,
"volume": 342.02678270264545,
"volume_molar": 11.442963495140354,
"formula_full": "La3 As6 Pd9",
"formula_reduced": "LaAs2Pd3",
"formula_anonymous": "AB2C3",
"energy": -105.09152514,
"energy_per_atom": -5.838418063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.09152514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.288000Z",
"spacegroup": 12
}
]
}