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{
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"results": [
{
"id": "mp-24172",
"created_at": "2022-09-04T14:39:13.534105Z",
"structure_string": "H8 S4 O16\n1.0\n4.651632 0.000000 0.000000\n0.000000 8.067354 0.000000\n0.000000 2.864733 8.749416\nH S O\n8 4 16\ndirect\n0.291553 0.433192 0.399781 H\n0.791553 0.566808 0.100219 H\n0.708447 0.566808 0.600219 H\n0.208447 0.433192 0.899781 H\n0.846937 0.853277 0.686323 H\n0.346937 0.146723 0.813677 H\n0.153063 0.146723 0.313677 H\n0.653063 0.853277 0.186323 H\n0.564999 0.269872 0.313343 S\n0.064999 0.730128 0.186657 S\n0.435001 0.730128 0.686657 S\n0.935001 0.269872 0.813343 S\n0.363175 0.120516 0.302448 O\n0.564355 0.665210 0.557921 O\n0.935645 0.665210 0.057921 O\n0.064355 0.334790 0.942079 O\n0.939776 0.410988 0.669514 O\n0.439776 0.589012 0.830486 O\n0.060224 0.589012 0.330486 O\n0.560224 0.410988 0.169514 O\n0.663785 0.189046 0.868114 O\n0.163785 0.810954 0.631886 O\n0.336215 0.810954 0.131886 O\n0.836215 0.189046 0.368114 O\n0.636825 0.879484 0.697552 O\n0.136825 0.120516 0.802448 O\n0.435645 0.334790 0.442079 O\n0.863175 0.879484 0.197552 O\n",
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"formula_full": "H8 S4 O16",
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"spacegroup": 14
},
{
"id": "mp-1210589",
"created_at": "2022-09-04T14:39:12.505023Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n5.775717 0.000000 0.000000\n-0.010849 7.453219 0.000000\n-2.001392 -1.904523 9.405601\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.560288 0.588640 0.380634 Na\n0.062320 0.830331 0.384245 Na\n0.845939 0.422731 0.747923 Ca\n0.563440 0.091206 0.390680 Ca\n0.275942 0.241611 0.017528 Ca\n0.281180 0.739997 0.022039 Ca\n0.847455 0.923626 0.747131 Ca\n0.044767 0.342425 0.398619 Ti\n0.318827 0.684095 0.670741 Si\n0.815765 0.548059 0.108378 Si\n0.814896 0.979511 0.099151 Si\n0.311056 0.115469 0.663709 Si\n0.992112 0.477334 0.001329 O\n0.128873 0.186648 0.767144 O\n0.589060 0.171630 0.724323 O\n0.536204 0.000228 0.033384 O\n0.847363 0.775758 0.144518 O\n0.888074 0.118282 0.257265 O\n0.536193 0.491872 0.049218 O\n0.236203 0.164103 0.503775 O\n0.594878 0.670701 0.744477 O\n0.997147 0.993375 0.995438 O\n0.298916 0.279012 0.268598 O\n0.810822 0.352398 0.495219 O\n0.897947 0.501287 0.268777 O\n0.131573 0.667347 0.771831 O\n0.252444 0.545452 0.512777 O\n0.278141 0.887655 0.626044 O\n0.366328 0.822181 0.267071 F\n0.756649 0.874236 0.501935 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
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"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.8731722048268553,
"density_atomic": 0.0740943198078614,
"volume": 404.88933669672485,
"volume_molar": 8.127668592702367,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -222.55991356,
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"spacegroup": 1
},
{
"id": "mp-1180783",
"created_at": "2022-09-04T14:39:12.506070Z",
"structure_string": "Na4 Ge2 O18\n1.0\n11.287671 0.000000 -1.428307\n0.000000 4.787348 0.000000\n0.775398 0.000000 6.913723\nNa Ge O\n4 2 18\ndirect\n0.573256 0.092807 0.814195 Na\n0.426744 0.592807 0.185805 Na\n0.953746 0.326981 0.333522 Na\n0.046254 0.826981 0.666478 Na\n0.823651 0.385447 0.762434 Ge\n0.176349 0.885447 0.237566 Ge\n0.691678 0.373035 0.642825 O\n0.308322 0.873035 0.357175 O\n0.816211 0.454222 0.056681 O\n0.183789 0.954222 0.943319 O\n0.961553 0.331634 0.674579 O\n0.038447 0.831634 0.325421 O\n0.858853 0.790903 0.799263 O\n0.141147 0.290903 0.200737 O\n0.718750 0.608858 0.115980 O\n0.281250 0.108858 0.884020 O\n0.482363 0.683103 0.627494 O\n0.517637 0.183103 0.372506 O\n0.587094 0.015840 0.300478 O\n0.412906 0.515840 0.699522 O\n0.616990 0.525300 0.036419 O\n0.383010 0.025300 0.963581 O\n0.776914 0.973170 0.859661 O\n0.223086 0.473170 0.140339 O\n",
"nsites": 24,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Na-O",
"density": 2.3017910212077606,
"density_atomic": 0.06334027380528368,
"volume": 378.9058454938031,
"volume_molar": 9.507601401460391,
"formula_full": "Na4 Ge2 O18",
"formula_reduced": "Na2GeO9",
"formula_anonymous": "AB2C9",
"energy": -118.59617237999998,
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"updated_at": "2021-11-28T01:34:40.642000Z",
"spacegroup": 4
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{
"id": "mp-1190979",
"created_at": "2022-09-04T14:39:12.506119Z",
"structure_string": "Sc16 Ir8\n1.0\n0.000000 6.167434 6.167434\n6.167434 0.000000 6.167434\n6.167434 6.167434 0.000000\nSc Ir\n16 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.811569 0.811569 0.188431 Sc\n0.188431 0.188431 0.811569 Sc\n0.811569 0.188431 0.811569 Sc\n0.188431 0.811569 0.188431 Sc\n0.188431 0.811569 0.811569 Sc\n0.811569 0.188431 0.188431 Sc\n0.438431 0.438431 0.061569 Sc\n0.061569 0.061569 0.438431 Sc\n0.438431 0.061569 0.438431 Sc\n0.061569 0.438431 0.061569 Sc\n0.061569 0.438431 0.438431 Sc\n0.438431 0.061569 0.061569 Sc\n0.771746 0.409418 0.409418 Ir\n0.409418 0.771746 0.409418 Ir\n0.409418 0.409418 0.771746 Ir\n0.409418 0.409418 0.409418 Ir\n0.478254 0.840582 0.840582 Ir\n0.840582 0.478254 0.840582 Ir\n0.840582 0.840582 0.478254 Ir\n0.840582 0.840582 0.840582 Ir\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ir-Sc",
"density": 7.988091216555278,
"density_atomic": 0.05115260012543745,
"volume": 469.18436093466823,
"volume_molar": 11.772892766413404,
"formula_full": "Sc16 Ir8",
"formula_reduced": "Sc2Ir",
"formula_anonymous": "AB2",
"energy": -190.37377399,
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"updated_at": "2021-11-28T01:34:32.208000Z",
"spacegroup": 227
},
{
"id": "mp-1217935",
"created_at": "2022-09-04T14:39:12.513804Z",
"structure_string": "Ta2 Fe8 W2\n1.0\n-2.375403 -4.112510 -0.000813\n-2.375403 4.112510 0.000813\n0.000000 -0.001528 -7.830280\nTa Fe W\n2 8 2\ndirect\n0.666621 0.333379 0.571918 Ta\n0.333379 0.666621 0.428082 Ta\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.170027 0.340019 0.751971 Fe\n0.169950 0.830050 0.751850 Fe\n0.659981 0.829973 0.751971 Fe\n0.829973 0.659981 0.248029 Fe\n0.830050 0.169950 0.248150 Fe\n0.340019 0.170027 0.248029 Fe\n0.333226 0.666774 0.059436 W\n0.666774 0.333226 0.940564 W\n",
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"elements": [
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"Fe",
"W"
],
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"density": 12.768175938211428,
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"volume": 152.98594680801583,
"volume_molar": 7.677524216497867,
"formula_full": "Ta2 Fe8 W2",
"formula_reduced": "TaFe4W",
"formula_anonymous": "ABC4",
"energy": -118.71878446,
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{
"id": "mp-1197974",
"created_at": "2022-09-04T14:39:12.515033Z",
"structure_string": "Cd4 C12 N4 O24\n1.0\n8.719286 0.000000 0.000000\n0.000000 11.204965 0.000000\n0.000000 0.000000 12.904265\nCd C N O\n4 12 4 24\ndirect\n0.607856 0.501691 0.996965 Cd\n0.392144 0.498309 0.496965 Cd\n0.892144 0.001691 0.496965 Cd\n0.107856 0.998309 0.996965 Cd\n0.409019 0.815644 0.074503 C\n0.590981 0.184356 0.574503 C\n0.090981 0.315644 0.574503 C\n0.909019 0.684356 0.074503 C\n0.688836 0.549408 0.740877 C\n0.311164 0.450592 0.240877 C\n0.811164 0.049408 0.240877 C\n0.188836 0.950592 0.740877 C\n0.276730 0.318150 0.955749 C\n0.723270 0.681850 0.455749 C\n0.223270 0.818150 0.455749 C\n0.776730 0.181850 0.955749 C\n0.329615 0.157711 0.293317 N\n0.670385 0.842289 0.793317 N\n0.170385 0.657711 0.793317 N\n0.829615 0.342289 0.293317 N\n0.386269 0.750768 0.004122 O\n0.613731 0.249232 0.504122 O\n0.113731 0.250768 0.504122 O\n0.886269 0.749232 0.004122 O\n0.432696 0.879245 0.145385 O\n0.567304 0.120755 0.645385 O\n0.067304 0.379245 0.645385 O\n0.932696 0.620755 0.145385 O\n0.820953 0.542413 0.757755 O\n0.179047 0.457587 0.257755 O\n0.679047 0.042413 0.257755 O\n0.320953 0.957587 0.757755 O\n0.556464 0.555521 0.722638 O\n0.443536 0.444479 0.222638 O\n0.943536 0.055521 0.222638 O\n0.056464 0.944479 0.722638 O\n0.250656 0.374878 0.881330 O\n0.749344 0.625122 0.381330 O\n0.249344 0.874878 0.381330 O\n0.750656 0.125122 0.881330 O\n0.301466 0.261005 0.030461 O\n0.698534 0.738995 0.530461 O\n0.198534 0.761005 0.530461 O\n0.801466 0.238995 0.030461 O\n",
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"volume": 1260.7375859602216,
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"formula_full": "Cd4 C12 N4 O24",
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{
"id": "mp-504498",
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"structure_string": "K4 Cd2 Pb2\n1.0\n4.363780 -5.581884 0.000000\n4.363780 5.581884 0.000000\n0.000000 0.000000 6.658774\nK Cd Pb\n4 2 2\ndirect\n0.978904 0.321219 0.750000 K\n0.678781 0.021096 0.250000 K\n0.322779 0.961865 0.750000 K\n0.038135 0.677221 0.250000 K\n0.508087 0.491913 0.000000 Cd\n0.508087 0.491913 0.500000 Cd\n0.776882 0.770653 0.750000 Pb\n0.229347 0.223118 0.250000 Pb\n",
"nsites": 8,
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"density": 4.072717097793799,
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"volume": 324.39034920850315,
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"formula_full": "K4 Cd2 Pb2",
"formula_reduced": "K2CdPb",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:31.553000Z",
"spacegroup": 40
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{
"id": "mp-27899",
"created_at": "2022-09-04T14:39:12.529563Z",
"structure_string": "Cd12 As4 Cl12\n1.0\n7.224617 0.000000 0.000000\n0.000000 8.278080 0.000000\n0.000000 0.000000 13.468177\nCd As Cl\n12 4 12\ndirect\n0.505021 0.750000 0.761275 Cd\n0.005021 0.250000 0.738725 Cd\n0.494979 0.250000 0.238725 Cd\n0.994979 0.750000 0.261275 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.997924 0.750000 0.588411 Cd\n0.497924 0.250000 0.911589 Cd\n0.002076 0.250000 0.411589 Cd\n0.502076 0.750000 0.088411 Cd\n0.858055 0.750000 0.083905 As\n0.358055 0.250000 0.416095 As\n0.141945 0.250000 0.916095 As\n0.641945 0.750000 0.583905 As\n0.806445 0.021599 0.332704 Cl\n0.306445 0.978401 0.167296 Cl\n0.193555 0.521599 0.667296 Cl\n0.693555 0.478401 0.832704 Cl\n0.193555 0.978401 0.667296 Cl\n0.693555 0.021599 0.832704 Cl\n0.806445 0.478401 0.332704 Cl\n0.306445 0.521599 0.167296 Cl\n0.309566 0.750000 0.918374 Cl\n0.809566 0.250000 0.581626 Cl\n0.690434 0.250000 0.081626 Cl\n0.190434 0.750000 0.418374 Cl\n",
"nsites": 28,
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],
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"density": 4.275786163529481,
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"volume": 805.4772212019851,
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"formula_full": "Cd12 As4 Cl12",
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"spacegroup": 62
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{
"id": "mp-1217382",
"created_at": "2022-09-04T14:39:18.388310Z",
"structure_string": "Th1 Fe4 Co1\n1.0\n0.000000 0.000000 -4.052685\n-5.072273 -0.002353 0.000000\n-2.534098 4.381896 0.000000\nTh Fe Co\n1 4 1\ndirect\n0.000000 0.000042 0.999957 Th\n0.000000 0.666448 0.666873 Fe\n0.500000 0.500251 0.500150 Fe\n0.500000 0.500240 0.999587 Fe\n0.500000 0.999597 0.500185 Fe\n0.000000 0.333322 0.333348 Co\n",
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"formula_full": "Th1 Fe4 Co1",
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{
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{
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{
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]
}