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{
"id": "mp-1516942",
"created_at": "2022-09-04T14:41:19.738370Z",
"structure_string": "Na1 Ce1 Mn1 W1 O6\n1.0\n0.000000 -4.032536 -4.032536\n4.032536 -0.000000 -4.032536\n4.032536 -4.032536 0.000000\nNa Ce Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739979 0.260021 0.260021 O\n0.260021 0.739979 0.739979 O\n0.739979 0.260021 0.739979 O\n0.260021 0.739979 0.260021 O\n0.739979 0.739979 0.260021 O\n0.260021 0.260021 0.739979 O\n",
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{
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"structure_string": "U1 Cu2 P2\n1.0\n1.941730 -3.363176 0.000000\n1.941730 3.363176 0.000000\n0.000000 0.000000 6.350103\nU Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.366408 Cu\n0.333333 0.666667 0.633592 Cu\n0.666667 0.333333 0.744020 P\n0.333333 0.666667 0.255980 P\n",
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{
"id": "mp-766383",
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"structure_string": "Li3 Cr4 P6 O24\n1.0\n6.358837 0.000000 0.000000\n-2.272678 8.171318 0.000000\n-2.542665 -0.938593 8.328112\nLi Cr P O\n3 4 6 24\ndirect\n0.739117 0.713128 0.294760 Li\n0.000000 0.500000 0.500000 Li\n0.260883 0.286872 0.705240 Li\n0.134313 0.376569 0.059479 Cr\n0.634758 0.059061 0.381410 Cr\n0.365242 0.940939 0.618590 Cr\n0.865687 0.623431 0.940521 Cr\n0.650154 0.354982 0.150996 P\n0.247861 0.714124 0.282168 P\n0.132177 0.147525 0.352077 P\n0.867823 0.852475 0.647923 P\n0.752139 0.285876 0.717832 P\n0.349846 0.645018 0.849004 P\n0.825184 0.404134 0.049030 O\n0.415149 0.353612 0.026361 O\n0.626418 0.177412 0.191486 O\n0.025781 0.736382 0.159035 O\n0.468922 0.834051 0.263635 O\n0.128307 0.193130 0.181652 O\n0.730116 0.479133 0.295890 O\n0.907153 0.013086 0.344203 O\n0.264321 0.536757 0.252018 O\n0.328479 0.059032 0.412051 O\n0.825462 0.702541 0.533862 O\n0.225520 0.737310 0.452266 O\n0.774480 0.262690 0.547734 O\n0.174538 0.297459 0.466138 O\n0.671521 0.940968 0.587949 O\n0.735679 0.463243 0.747982 O\n0.092847 0.986914 0.655797 O\n0.269884 0.520867 0.704110 O\n0.871693 0.806870 0.818348 O\n0.531078 0.165949 0.736365 O\n0.974219 0.263618 0.840965 O\n0.373582 0.822588 0.808514 O\n0.584851 0.646388 0.973639 O\n0.174816 0.595866 0.950970 O\n",
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"elements": [
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"formula_full": "Li3 Cr4 P6 O24",
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{
"id": "mp-764154",
"created_at": "2022-09-04T14:41:19.398255Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n2.993142 -5.184273 0.000000\n2.993142 5.184273 0.000000\n0.000000 0.000000 5.164278\nLi Co O F\n2 4 2 6\ndirect\n0.333333 0.666667 0.026033 Li\n0.666667 0.333333 0.973967 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.667296 O\n0.666667 0.333333 0.332704 O\n0.171246 0.828754 0.219634 F\n0.171246 0.342492 0.219634 F\n0.342492 0.171246 0.780366 F\n0.657508 0.828754 0.219634 F\n0.828754 0.657508 0.780366 F\n0.828754 0.171246 0.780366 F\n",
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"volume": 160.2709431610335,
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"formula_full": "Li2 Co4 O2 F6",
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{
"id": "mp-1191082",
"created_at": "2022-09-04T14:41:19.407078Z",
"structure_string": "Nd2 P4 H4 C2 O12\n1.0\n-0.022139 0.000000 -5.369210\n7.842853 0.000000 2.349289\n-3.910358 -7.152951 1.509961\nNd P H C O\n2 4 4 2 12\ndirect\n0.271011 0.771011 0.542022 Nd\n0.728989 0.228989 0.457978 Nd\n0.240382 0.366860 0.223300 P\n0.017082 0.143560 0.776700 P\n0.759618 0.633140 0.776700 P\n0.982918 0.856440 0.223300 P\n0.843640 0.318661 0.000000 H\n0.156360 0.681338 0.000000 H\n0.827774 0.098347 0.000000 H\n0.172226 0.901653 0.000000 H\n0.962080 0.228928 0.000000 C\n0.037920 0.771072 0.000000 C\n0.097537 0.394399 0.373877 O\n0.723659 0.020521 0.626123 O\n0.902463 0.605601 0.626123 O\n0.276341 0.979479 0.373877 O\n0.386780 0.580615 0.263019 O\n0.123761 0.317596 0.736981 O\n0.613220 0.419385 0.736981 O\n0.876239 0.682404 0.263019 O\n0.432849 0.264394 0.234538 O\n0.198312 0.029856 0.765463 O\n0.567151 0.735606 0.765463 O\n0.801688 0.970144 0.234538 O\n",
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"density": 3.4908015114672026,
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"volume": 300.8381969095192,
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"formula_full": "Nd2 P4 H4 C2 O12",
"formula_reduced": "NdP2H2CO6",
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{
"id": "mp-760319",
"created_at": "2022-09-04T14:41:19.414587Z",
"structure_string": "Bi20 O28 F4\n1.0\n-2.638086 8.006905 11.993818\n2.638086 -8.006905 11.993818\n2.638086 8.006905 -11.993818\nBi O F\n20 28 4\ndirect\n0.387366 0.318416 0.090908 Bi\n0.272492 0.703542 0.590908 Bi\n0.227508 0.818416 0.431050 Bi\n0.112634 0.203542 0.931050 Bi\n0.357081 0.404561 0.888813 Bi\n0.484252 0.095439 0.452520 Bi\n0.857081 0.968268 0.952520 Bi\n0.984252 0.531732 0.388813 Bi\n0.948581 0.698581 0.250000 Bi\n0.551419 0.801419 0.750000 Bi\n0.448581 0.198581 0.250000 Bi\n0.051419 0.301419 0.750000 Bi\n0.015748 0.468268 0.611187 Bi\n0.142919 0.031732 0.047480 Bi\n0.642919 0.595439 0.111187 Bi\n0.515748 0.904561 0.547480 Bi\n0.887366 0.796458 0.068950 Bi\n0.772492 0.181584 0.568950 Bi\n0.727508 0.296458 0.409092 Bi\n0.612634 0.681584 0.909093 Bi\n0.417542 0.496852 0.412861 O\n0.416009 0.995318 0.912861 O\n0.219625 0.098544 0.016683 O\n0.418140 0.797058 0.516683 O\n0.497247 0.520291 0.121407 O\n0.101116 0.624161 0.621407 O\n0.250000 0.989023 0.739023 O\n0.250000 0.489023 0.239023 O\n0.398884 0.020291 0.523045 O\n0.002753 0.124161 0.023045 O\n0.081860 0.598544 0.378919 O\n0.280375 0.297058 0.878919 O\n0.083991 0.996852 0.579309 O\n0.082458 0.495318 0.079309 O\n0.917542 0.504682 0.920691 O\n0.916009 0.003148 0.420691 O\n0.918140 0.401456 0.621081 O\n0.719625 0.702942 0.121081 O\n0.997247 0.875839 0.976955 O\n0.601116 0.979709 0.476955 O\n0.750000 0.510977 0.760977 O\n0.750000 0.010977 0.260977 O\n0.898884 0.375839 0.378593 O\n0.502753 0.479709 0.878593 O\n0.581860 0.202942 0.483317 O\n0.780375 0.901456 0.983317 O\n0.582458 0.503148 0.587139 O\n0.583991 0.004682 0.087139 O\n0.903059 0.153059 0.750000 F\n0.096941 0.846941 0.250000 F\n0.403059 0.653059 0.750000 F\n0.596941 0.346941 0.250000 F\n",
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{
"id": "mp-776508",
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"structure_string": "Na8 Co4 O12\n1.0\n2.819853 7.443311 0.000000\n-2.819853 7.443311 0.000000\n0.000000 2.098806 10.349830\nNa Co O\n8 4 12\ndirect\n0.609901 0.247345 0.661642 Na\n0.487110 0.163000 0.377118 Na\n0.163000 0.487110 0.877118 Na\n0.247345 0.609901 0.161642 Na\n0.752655 0.390099 0.838358 Na\n0.837000 0.512890 0.122882 Na\n0.512890 0.837000 0.622882 Na\n0.390099 0.752655 0.338358 Na\n0.284123 0.963018 0.973740 Co\n0.963018 0.284123 0.473740 Co\n0.036982 0.715877 0.526260 Co\n0.715877 0.036982 0.026260 Co\n0.594081 0.228599 0.888280 O\n0.604032 0.170993 0.165244 O\n0.281726 0.054614 0.442708 O\n0.054614 0.281726 0.942708 O\n0.170993 0.604032 0.665244 O\n0.771401 0.405919 0.611720 O\n0.228599 0.594081 0.388280 O\n0.829007 0.395968 0.334756 O\n0.945386 0.718274 0.057292 O\n0.718274 0.945386 0.557292 O\n0.395968 0.829007 0.834756 O\n0.405919 0.771401 0.111720 O\n",
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{
"id": "mp-866782",
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"structure_string": "Gd4 Ga18 Co6\n1.0\n3.716299 -6.399183 0.000000\n3.716299 6.399183 0.000000\n0.000000 0.000000 9.457146\nGd Ga Co\n4 18 6\ndirect\n0.003067 0.331424 0.250000 Gd\n0.996933 0.668576 0.750000 Gd\n0.668576 0.996933 0.750000 Gd\n0.331424 0.003067 0.250000 Gd\n0.663281 0.450167 0.250000 Ga\n0.336719 0.549833 0.750000 Ga\n0.549833 0.336719 0.750000 Ga\n0.450167 0.663281 0.250000 Ga\n0.121991 0.121991 0.750000 Ga\n0.878009 0.878009 0.250000 Ga\n0.665850 0.665850 0.557040 Ga\n0.334150 0.334150 0.057040 Ga\n0.334150 0.334150 0.442960 Ga\n0.665850 0.665850 0.942960 Ga\n0.000933 0.334344 0.572200 Ga\n0.999067 0.665656 0.072200 Ga\n0.665656 0.999067 0.427800 Ga\n0.334344 0.000933 0.927800 Ga\n0.999067 0.665656 0.427800 Ga\n0.000933 0.334344 0.927800 Ga\n0.334344 0.000933 0.572200 Ga\n0.665656 0.999067 0.072200 Ga\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.671066 0.328934 0.500000 Co\n0.328934 0.671066 0.000000 Co\n0.328934 0.671066 0.500000 Co\n0.671066 0.328934 0.000000 Co\n",
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{
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{
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"structure_string": "Cs2 La2 Mo4 O16\n1.0\n5.495871 5.578624 0.000000\n-5.495871 5.578624 0.000000\n0.000000 5.287021 5.997512\nCs La Mo O\n2 2 4 16\ndirect\n0.198071 0.801929 0.750000 Cs\n0.801929 0.198071 0.250000 Cs\n0.770324 0.229676 0.750000 La\n0.229676 0.770324 0.250000 La\n0.690631 0.691979 0.765614 Mo\n0.309369 0.308021 0.234386 Mo\n0.308021 0.309369 0.734386 Mo\n0.691979 0.690631 0.265614 Mo\n0.618409 0.757352 0.568483 O\n0.381591 0.242648 0.431517 O\n0.242648 0.381591 0.931517 O\n0.757352 0.618409 0.068483 O\n0.384117 0.079585 0.864852 O\n0.615883 0.920415 0.135148 O\n0.920415 0.615883 0.635148 O\n0.079585 0.384117 0.364852 O\n0.579045 0.371136 0.973873 O\n0.420955 0.628864 0.026127 O\n0.628864 0.420955 0.526127 O\n0.371136 0.579045 0.473873 O\n0.788687 0.938505 0.697058 O\n0.211313 0.061495 0.302942 O\n0.061495 0.211313 0.802942 O\n0.938505 0.788687 0.197058 O\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Cs-La-Mo-O",
"density": 5.343252942451195,
"density_atomic": 0.06525991431440112,
"volume": 367.76021317428916,
"volume_molar": 9.227932373596566,
"formula_full": "Cs2 La2 Mo4 O16",
"formula_reduced": "CsLa(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.76571296,
"energy_per_atom": -8.11523804,
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"is_stable": null,
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"energy_uncorrected": -170.96571296,
"band_gap": 3.3379000000000003,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:27.864000Z",
"spacegroup": 15
},
{
"id": "mp-1096959",
"created_at": "2022-09-04T14:41:19.423734Z",
"structure_string": "Fe2 Ag2 Se4\n1.0\n-2.957585 2.957585 5.407437\n2.957585 -2.957585 5.407437\n2.957585 2.957585 -5.407437\nFe Ag Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.875000 0.418847 0.043847 Se\n0.375000 0.831153 0.956153 Se\n0.168847 0.125000 0.543847 Se\n0.581153 0.625000 0.456153 Se\n",
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"elements": [
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],
"chemical_system": "Ag-Fe-Se",
"density": 5.6456510981260175,
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"volume": 189.2020900451506,
"volume_molar": 14.242520229226146,
"formula_full": "Fe2 Ag2 Se4",
"formula_reduced": "FeAgSe2",
"formula_anonymous": "ABC2",
"energy": -39.01753293,
"energy_per_atom": -4.87719161625,
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"updated_at": "2021-11-28T01:35:18.956000Z",
"spacegroup": 122
},
{
"id": "mp-942700",
"created_at": "2022-09-04T14:41:19.424805Z",
"structure_string": "Li4 Ni4 S4 O16 F4\n1.0\n-1.250047 5.039731 -1.595632\n-0.050371 -0.052979 7.270403\n8.604500 5.027809 2.531671\nLi Ni S O F\n4 4 4 16 4\ndirect\n0.495916 0.653417 0.133851 Li\n0.995734 0.153609 0.633426 Li\n0.004264 0.846358 0.366145 Li\n0.504525 0.346231 0.866567 Li\n0.499999 0.000058 0.499944 Ni\n0.000134 0.000069 0.999492 Ni\n0.999941 0.500004 0.999999 Ni\n0.500367 0.500142 0.500435 Ni\n0.475640 0.085441 0.163231 S\n0.975709 0.585547 0.663475 S\n0.024297 0.414545 0.336793 S\n0.524200 0.914377 0.836545 S\n0.450961 0.105793 0.304247 O\n0.951581 0.606349 0.804334 O\n0.048676 0.394117 0.195790 O\n0.547964 0.893460 0.695762 O\n0.602854 0.288900 0.054023 O\n0.102579 0.788770 0.554048 O\n0.897236 0.211053 0.446025 O\n0.397559 0.711216 0.945954 O\n0.194238 0.984938 0.158862 O\n0.694079 0.484759 0.659489 O\n0.305624 0.515282 0.341144 O\n0.805709 0.015388 0.840477 O\n0.633870 0.954889 0.137544 O\n0.133630 0.454784 0.637906 O\n0.865919 0.545073 0.362489 O\n0.366220 0.045111 0.862107 O\n0.854897 0.697524 0.058183 F\n0.354893 0.197536 0.558350 F\n0.645367 0.802659 0.441707 F\n0.145418 0.302601 0.941657 F\n",
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"elements": [
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],
"chemical_system": "F-Li-Ni-O-S",
"density": 3.320461284601497,
"density_atomic": 0.08853035504739803,
"volume": 361.45794267816507,
"volume_molar": 6.802345655087254,
"formula_full": "Li4 Ni4 S4 O16 F4",
"formula_reduced": "LiNiSO4F",
"formula_anonymous": "ABCDE4",
"energy": -200.88104168,
"energy_per_atom": -6.2775325525,
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"updated_at": "2021-11-28T01:35:08.070000Z",
"spacegroup": 2
}
]
}