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{
"id": "mp-22811",
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"structure_string": "In2 Cu2 Se4\n1.0\n-2.939364 2.939364 5.901309\n2.939364 -2.939364 5.901309\n2.939364 2.939364 -5.901309\nIn Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.344355 0.469355 Se\n0.875000 0.905645 0.530645 Se\n0.655645 0.125000 0.030645 Se\n0.094355 0.625000 0.969355 Se\n",
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{
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"spacegroup": 225
},
{
"id": "mp-1027624",
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610961 -2.790266 0.000000\n1.610961 2.790266 0.000000\n0.000000 0.000000 36.390474\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093913 Mo\n0.333333 0.666667 0.281792 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657556 W\n0.000000 0.000000 0.704871 Se\n0.000000 0.000000 0.610238 Se\n0.000000 0.000000 0.324556 S\n0.333333 0.666667 0.051146 S\n0.333333 0.666667 0.426753 S\n0.333333 0.666667 0.136686 S\n0.333333 0.666667 0.512554 S\n0.000000 0.000000 0.239026 S\n",
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"density": 4.618278312233404,
"density_atomic": 0.0366803021197349,
"volume": 327.15106764466117,
"volume_molar": 16.417914826170264,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.57053802,
"energy_per_atom": -7.714211501666667,
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"spacegroup": 156
},
{
"id": "mp-39511",
"created_at": "2022-09-04T14:47:40.423595Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n-3.676534 3.728825 5.220977\n3.676534 -3.728825 5.220977\n3.676534 3.728825 -5.220977\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.817994 0.073839 0.139124 O\n0.814944 0.064944 0.750000 O\n0.817994 0.678869 0.744155 O\n0.434715 0.073839 0.755845 O\n0.565285 0.321131 0.639124 O\n0.573837 0.323837 0.250000 O\n0.434715 0.678869 0.360876 O\n0.426163 0.676163 0.750000 O\n0.565285 0.926161 0.244155 O\n0.182006 0.321131 0.255845 O\n0.182006 0.926161 0.860876 O\n0.185056 0.935056 0.250000 O\n0.119607 0.369607 0.750000 F\n0.880393 0.630393 0.250000 F\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li2 Ca2 Ta4 O12 F2",
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"updated_at": "2021-11-28T01:38:16.242000Z",
"spacegroup": 74
},
{
"id": "mp-1192057",
"created_at": "2022-09-04T14:47:40.589354Z",
"structure_string": "Ag4 S4 O14\n1.0\n6.946724 0.000000 0.000000\n0.458056 7.007331 0.000000\n0.411538 3.138529 6.339125\nAg S O\n4 4 14\ndirect\n0.127674 0.797741 0.214737 Ag\n0.872326 0.202259 0.785263 Ag\n0.643234 0.780687 0.581782 Ag\n0.356766 0.219313 0.418218 Ag\n0.139918 0.716812 0.723827 S\n0.860082 0.283188 0.276173 S\n0.359134 0.300566 0.875672 S\n0.640866 0.699434 0.124328 S\n0.981944 0.651008 0.641036 O\n0.018056 0.348992 0.358964 O\n0.290284 0.816996 0.557599 O\n0.709716 0.183004 0.442401 O\n0.083589 0.833434 0.845116 O\n0.916411 0.166566 0.154884 O\n0.238984 0.498973 0.909616 O\n0.761016 0.501027 0.090384 O\n0.370239 0.141100 0.094540 O\n0.629761 0.858900 0.905460 O\n0.236622 0.249185 0.744519 O\n0.763378 0.750815 0.255481 O\n0.543623 0.387273 0.772891 O\n0.456377 0.612727 0.227109 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ag-O-S",
"density": 4.217455153325683,
"density_atomic": 0.0712952651472912,
"volume": 308.5758914641735,
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"formula_full": "Ag4 S4 O14",
"formula_reduced": "Ag2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -128.11472689,
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"updated_at": "2021-11-28T01:38:18.705000Z",
"spacegroup": 2
},
{
"id": "mp-1218470",
"created_at": "2022-09-04T14:47:40.648548Z",
"structure_string": "Sr1 Ca1 Ni8 Sn4\n1.0\n-3.900251 3.900251 3.917071\n3.900251 -3.900251 3.917071\n3.900251 3.900251 -3.917071\nSr Ca Ni Sn\n1 1 8 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.947580 0.722581 0.496892 Ni\n0.225689 0.450688 0.503108 Ni\n0.450688 0.947580 0.224999 Ni\n0.722581 0.225689 0.775001 Ni\n0.549312 0.774311 0.496892 Ni\n0.277419 0.052420 0.503108 Ni\n0.052420 0.549312 0.775001 Ni\n0.774311 0.277419 0.224999 Ni\n0.590663 0.409337 0.500000 Sn\n0.909337 0.090663 0.500000 Sn\n0.090663 0.590663 0.181325 Sn\n0.409337 0.909337 0.818675 Sn\n",
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"elements": [
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],
"chemical_system": "Ca-Ni-Sn-Sr",
"density": 7.469161492304883,
"density_atomic": 0.058738315419265434,
"volume": 238.34527599353274,
"volume_molar": 10.252491439386448,
"formula_full": "Sr1 Ca1 Ni8 Sn4",
"formula_reduced": "SrCa(Ni2Sn)4",
"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:38:20.075000Z",
"spacegroup": 97
},
{
"id": "mp-978016",
"created_at": "2022-09-04T14:47:40.756549Z",
"structure_string": "La2 Sn4 Pd2\n1.0\n2.281417 -9.625645 0.000000\n2.281417 9.625645 0.000000\n0.000000 0.000000 4.693444\nLa Sn Pd\n2 4 2\ndirect\n0.892322 0.107678 0.750000 La\n0.107678 0.892322 0.250000 La\n0.252312 0.747688 0.750000 Sn\n0.747688 0.252312 0.250000 Sn\n0.541257 0.458743 0.750000 Sn\n0.458743 0.541257 0.250000 Sn\n0.676333 0.323667 0.750000 Pd\n0.323667 0.676333 0.250000 Pd\n",
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"elements": [
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],
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"volume": 206.1370943421289,
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"formula_full": "La2 Sn4 Pd2",
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"spacegroup": 63
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{
"id": "mp-1197420",
"created_at": "2022-09-04T14:47:40.807442Z",
"structure_string": "Mg2 Cr2 H44 O30\n1.0\n-6.839433 0.000000 0.000000\n3.193345 6.277560 0.000000\n-0.206726 -0.725822 -17.563404\nMg Cr H O\n2 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.408172 0.679192 0.202446 Cr\n0.591828 0.320808 0.797554 Cr\n0.557117 0.763847 0.047710 H\n0.442883 0.236153 0.952290 H\n0.568822 0.813874 0.960418 H\n0.431178 0.186126 0.039582 H\n0.106962 0.399365 0.067864 H\n0.893038 0.600635 0.932136 H\n0.849036 0.260954 0.074410 H\n0.150964 0.739046 0.925590 H\n0.042370 0.964552 0.155377 H\n0.957630 0.035448 0.844623 H\n0.123402 0.810942 0.109718 H\n0.876598 0.189058 0.890282 H\n0.299891 0.118953 0.384925 H\n0.700109 0.881047 0.615075 H\n0.077467 0.080609 0.344382 H\n0.922533 0.919391 0.655618 H\n0.772570 0.240342 0.523823 H\n0.227430 0.759658 0.476177 H\n0.714689 0.137152 0.440089 H\n0.285311 0.862848 0.559911 H\n0.799696 0.667247 0.400312 H\n0.200304 0.332753 0.599688 H\n0.601326 0.685919 0.440816 H\n0.398674 0.314081 0.559184 H\n0.280404 0.575729 0.363916 H\n0.719596 0.424271 0.636084 H\n0.241367 0.447347 0.438111 H\n0.758633 0.552653 0.561889 H\n0.568018 0.130564 0.156989 H\n0.431982 0.869436 0.843011 H\n0.603458 0.365369 0.145345 H\n0.396542 0.634631 0.854655 H\n0.542713 0.055881 0.317530 H\n0.457287 0.944119 0.682470 H\n0.656951 0.297186 0.344365 H\n0.343049 0.702814 0.655635 H\n0.754076 0.580961 0.270683 H\n0.245924 0.419039 0.729317 H\n0.972823 0.567851 0.293686 H\n0.027177 0.432149 0.706314 H\n0.063823 0.245125 0.244972 H\n0.936177 0.754875 0.755028 H\n0.836753 0.036749 0.241265 H\n0.163247 0.963251 0.758735 H\n0.659784 0.826089 0.005814 O\n0.340216 0.173911 0.994186 O\n0.983009 0.262944 0.051149 O\n0.016991 0.737056 0.948851 O\n0.047159 0.899700 0.104874 O\n0.952841 0.100300 0.895126 O\n0.149493 0.102869 0.395056 O\n0.850507 0.897131 0.604944 O\n0.806095 0.151734 0.485634 O\n0.193905 0.848266 0.514366 O\n0.757748 0.720106 0.448091 O\n0.242252 0.279894 0.551909 O\n0.300682 0.661192 0.116845 O\n0.699318 0.338808 0.883155 O\n0.209116 0.546248 0.264888 O\n0.790884 0.453752 0.735112 O\n0.544209 0.938629 0.230197 O\n0.455791 0.061371 0.769803 O\n0.583206 0.576548 0.198525 O\n0.416794 0.423452 0.801475 O\n0.313494 0.593174 0.419525 O\n0.686506 0.406826 0.580475 O\n0.606918 0.240156 0.118550 O\n0.393082 0.759844 0.881450 O\n0.561358 0.152686 0.362995 O\n0.438642 0.847314 0.637005 O\n0.830594 0.554027 0.313717 O\n0.169406 0.445973 0.686283 O\n0.997328 0.088169 0.247095 O\n0.002672 0.911831 0.752905 O\n",
"nsites": 78,
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"elements": [
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"density": 1.490649297731752,
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"volume": 754.0838905455926,
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"formula_full": "Mg2 Cr2 H44 O30",
"formula_reduced": "MgCrH22O15",
"formula_anonymous": "ABC15D22",
"energy": -430.57985242,
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"updated_at": "2021-11-28T01:38:19.341000Z",
"spacegroup": 2
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{
"id": "mp-1210633",
"created_at": "2022-09-04T14:47:40.584906Z",
"structure_string": "Mg3 Si4 O12\n1.0\n-5.330362 0.000000 0.000000\n2.656929 4.680765 0.000000\n-0.698222 -1.251380 -9.578376\nMg Si O\n3 4 12\ndirect\n0.677585 0.855108 0.000118 Mg\n0.322415 0.144892 0.999882 Mg\n0.000000 0.500000 0.000000 Mg\n0.327433 0.910057 0.291147 Si\n0.672567 0.089943 0.708853 Si\n0.004522 0.754586 0.708914 Si\n0.995478 0.245414 0.291086 Si\n0.647365 0.522828 0.087020 O\n0.352635 0.477172 0.912980 O\n0.145261 0.592395 0.345865 O\n0.854739 0.407605 0.654135 O\n0.326725 0.865345 0.118823 O\n0.673275 0.134655 0.881177 O\n0.006884 0.802435 0.881159 O\n0.993116 0.197565 0.118841 O\n0.338114 0.922228 0.652633 O\n0.661886 0.077772 0.347367 O\n0.176898 0.107955 0.347848 O\n0.823102 0.892045 0.652152 O\n",
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"formula_full": "Mg3 Si4 O12",
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{
"id": "mp-1025176",
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"structure_string": "Hf1 Ga5 Ni1\n1.0\n4.207892 0.000000 0.000000\n0.000000 4.207892 0.000000\n0.000000 0.000000 6.501732\nHf Ga Ni\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.297442 Ga\n0.000000 0.500000 0.702558 Ga\n0.500000 0.000000 0.297442 Ga\n0.500000 0.000000 0.702558 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ni\n",
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{
"id": "mp-1247860",
"created_at": "2022-09-04T14:47:41.299749Z",
"structure_string": "Ag5 Au3 S4\n1.0\n5.828090 0.270868 0.447065\n0.190029 4.589111 1.180080\n0.945301 2.108266 12.790995\nAg Au S\n5 3 4\ndirect\n0.121033 0.545087 0.418336 Ag\n0.367738 0.918638 0.811527 Ag\n0.901413 0.485244 0.001054 Ag\n0.634902 0.407914 0.485452 Ag\n0.739797 0.032515 0.325447 Ag\n0.722887 0.236864 0.858525 Au\n0.776098 0.819788 0.142735 Au\n0.731561 0.754096 0.604919 Au\n0.025510 0.003981 0.969513 S\n0.036809 0.995154 0.468328 S\n0.510631 0.552502 0.294767 S\n0.431619 0.498218 0.744398 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Au",
"S"
],
"chemical_system": "Ag-Au-S",
"density": 6.420473009132529,
"density_atomic": 0.036867671512691796,
"volume": 325.48841593830974,
"volume_molar": 16.33447547108274,
"formula_full": "Ag5 Au3 S4",
"formula_reduced": "Ag5Au3S4",
"formula_anonymous": "A3B4C5",
"energy": -42.3891154,
"energy_per_atom": -3.5324262833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.3771154,
"band_gap": 1.0997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.413000Z",
"spacegroup": 1
},
{
"id": "mp-1185818",
"created_at": "2022-09-04T14:47:41.822999Z",
"structure_string": "Mg5 Pb1\n1.0\n2.806699 -4.861345 0.000000\n2.806699 4.861345 0.000000\n0.000000 0.000000 5.338397\nMg Pb\n5 1\ndirect\n0.000000 0.657944 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.657944 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.342056 0.342056 0.000000 Mg\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 3.7470430691007537,
"density_atomic": 0.04118680502615598,
"volume": 145.67772363478198,
"volume_molar": 14.6215292887506,
"formula_full": "Mg5 Pb1",
"formula_reduced": "Mg5Pb",
"formula_anonymous": "AB5",
"energy": -11.74664861,
"energy_per_atom": -1.9577747683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.74664861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.520000Z",
"spacegroup": 189
}
]
}