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{
"id": "mp-1104377",
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"structure_string": "In1 Mo6 S8\n1.0\n4.657637 -4.656892 0.000000\n4.657637 4.656892 0.000000\n0.001490 0.000000 6.586366\nIn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 In\n0.775939 0.585388 0.440282 Mo\n0.440282 0.775939 0.585388 Mo\n0.585388 0.440282 0.775939 Mo\n0.224061 0.414612 0.559718 Mo\n0.559718 0.224061 0.414612 Mo\n0.414612 0.559718 0.224061 Mo\n0.759986 0.759986 0.759986 S\n0.240014 0.240014 0.240014 S\n0.263798 0.619634 0.872268 S\n0.872268 0.263798 0.619634 S\n0.619634 0.872268 0.263798 S\n0.736202 0.380366 0.127732 S\n0.127732 0.736202 0.380366 S\n0.380366 0.127732 0.736202 S\n",
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{
"id": "mp-30152",
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"structure_string": "Ce2 Sb2 Te2\n1.0\n4.379624 0.000000 0.000000\n0.000000 4.379624 0.000000\n0.000000 0.000000 9.293161\nCe Sb Te\n2 2 2\ndirect\n0.500000 0.000000 0.727261 Ce\n0.000000 0.500000 0.272739 Ce\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.368280 Te\n0.000000 0.500000 0.631720 Te\n",
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"volume": 178.25310976025455,
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"formula_full": "Ce2 Sb2 Te2",
"formula_reduced": "CeSbTe",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:42.486000Z",
"spacegroup": 129
},
{
"id": "mp-1112131",
"created_at": "2022-09-04T14:39:59.623687Z",
"structure_string": "Cs2 Rb1 As1 I6\n1.0\n0.000000 6.368682 6.368682\n6.368682 0.000000 6.368682\n6.368682 6.368682 0.000000\nCs Rb As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.773808 0.226192 0.226192 I\n0.226192 0.226192 0.773808 I\n0.226192 0.773808 0.773808 I\n0.226192 0.773808 0.226192 I\n0.773808 0.226192 0.773808 I\n0.773808 0.773808 0.226192 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "As-Cs-I-Rb",
"density": 3.8172492340089135,
"density_atomic": 0.019356253954182404,
"volume": 516.6288902631002,
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"formula_full": "Cs2 Rb1 As1 I6",
"formula_reduced": "Cs2RbAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.49855636,
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"spacegroup": 225
},
{
"id": "mp-559540",
"created_at": "2022-09-04T14:39:59.648597Z",
"structure_string": "Rb4 Zn4 S4 Cl4 O16\n1.0\n9.818724 0.000000 0.000000\n0.000000 7.367844 0.000000\n0.000000 0.842789 8.459494\nRb Zn S Cl O\n4 4 4 4 16\ndirect\n0.418728 0.637181 0.698979 Rb\n0.918728 0.362819 0.801021 Rb\n0.081272 0.637181 0.198979 Rb\n0.581272 0.362819 0.301021 Rb\n0.695906 0.905542 0.044083 Zn\n0.804094 0.905542 0.544083 Zn\n0.195906 0.094458 0.455917 Zn\n0.304094 0.094458 0.955917 Zn\n0.929328 0.105316 0.234259 S\n0.070672 0.894684 0.765741 S\n0.429328 0.894684 0.265741 S\n0.570672 0.105316 0.734259 S\n0.183204 0.373183 0.529112 Cl\n0.816796 0.626817 0.470888 Cl\n0.683204 0.626817 0.970888 Cl\n0.316796 0.373183 0.029112 Cl\n0.623932 0.966513 0.631479 O\n0.838535 0.112034 0.376866 O\n0.661465 0.112034 0.876866 O\n0.432966 0.032686 0.786450 O\n0.436481 0.712856 0.350383 O\n0.563519 0.287144 0.649617 O\n0.161465 0.887966 0.623134 O\n0.338535 0.887966 0.123134 O\n0.376068 0.033487 0.368521 O\n0.123932 0.033487 0.868521 O\n0.876068 0.966513 0.131479 O\n0.567034 0.967314 0.213550 O\n0.932966 0.967314 0.713550 O\n0.063519 0.712856 0.850383 O\n0.936481 0.287144 0.149617 O\n0.067034 0.032686 0.286450 O\n",
"nsites": 32,
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"elements": [
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"S",
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],
"chemical_system": "Cl-O-Rb-S-Zn",
"density": 3.0649418002076487,
"density_atomic": 0.05228897363650517,
"volume": 611.9837085052178,
"volume_molar": 11.517037610766346,
"formula_full": "Rb4 Zn4 S4 Cl4 O16",
"formula_reduced": "RbZnSClO4",
"formula_anonymous": "ABCDE4",
"energy": -177.26821259000002,
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"updated_at": "2021-11-28T01:34:53.564000Z",
"spacegroup": 14
},
{
"id": "mp-1202920",
"created_at": "2022-09-04T14:39:59.626291Z",
"structure_string": "Nd12 Ga2 Fe26\n1.0\n8.135271 0.000000 0.000000\n0.000000 8.135271 0.000000\n-4.067636 -4.067636 11.845032\nNd Ga Fe\n12 2 26\ndirect\n0.394469 0.394469 0.788938 Nd\n0.894469 0.894469 0.788938 Nd\n0.605531 0.605531 0.211062 Nd\n0.105531 0.105531 0.211062 Nd\n0.979085 0.479085 0.627745 Nd\n0.648661 0.148661 0.627745 Nd\n0.148661 0.979085 0.627745 Nd\n0.479085 0.648661 0.627745 Nd\n0.020915 0.520915 0.372255 Nd\n0.351339 0.851339 0.372255 Nd\n0.851339 0.020915 0.372255 Nd\n0.520915 0.351339 0.372255 Nd\n0.250000 0.250000 0.500000 Ga\n0.750000 0.750000 0.500000 Ga\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.711031 0.566869 0.000000 Fe\n0.288969 0.433131 0.000000 Fe\n0.788969 0.066869 0.000000 Fe\n0.211031 0.933131 0.000000 Fe\n0.566869 0.288969 0.000000 Fe\n0.433131 0.711031 0.000000 Fe\n0.066869 0.211031 0.000000 Fe\n0.933131 0.788969 0.000000 Fe\n0.120001 0.620001 0.883447 Fe\n0.763446 0.263446 0.883447 Fe\n0.263446 0.120001 0.883447 Fe\n0.620001 0.763446 0.883447 Fe\n0.879999 0.379999 0.116553 Fe\n0.236554 0.736554 0.116553 Fe\n0.736554 0.879999 0.116553 Fe\n0.379999 0.236554 0.116553 Fe\n0.518586 0.018586 0.813283 Fe\n0.294697 0.794697 0.813283 Fe\n0.794697 0.518586 0.813283 Fe\n0.018586 0.294697 0.813283 Fe\n0.481414 0.981414 0.186717 Fe\n0.705303 0.205303 0.186717 Fe\n0.205303 0.481414 0.186717 Fe\n0.981414 0.705303 0.186717 Fe\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Fe-Ga-Nd",
"density": 7.037368139998601,
"density_atomic": 0.051024611155646174,
"volume": 783.9354204578542,
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"formula_full": "Nd12 Ga2 Fe26",
"formula_reduced": "Nd6GaFe13",
"formula_anonymous": "AB6C13",
"energy": -285.31474158,
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},
{
"id": "mp-764111",
"created_at": "2022-09-04T14:39:59.626860Z",
"structure_string": "Na4 Fe4 P12 O36\n1.0\n8.693111 0.000000 0.000000\n0.000000 8.776094 0.000000\n0.000000 0.000000 9.038683\nNa Fe P O\n4 4 12 36\ndirect\n0.881836 0.597520 0.357058 Na\n0.618164 0.402480 0.857058 Na\n0.118164 0.097520 0.142942 Na\n0.381836 0.902480 0.642942 Na\n0.607092 0.622549 0.590770 Fe\n0.892908 0.377451 0.090770 Fe\n0.392908 0.122549 0.909230 Fe\n0.107092 0.877451 0.409230 Fe\n0.074018 0.718173 0.062247 P\n0.230006 0.556460 0.558756 P\n0.557883 0.552313 0.189882 P\n0.942117 0.447687 0.689882 P\n0.269994 0.443540 0.058756 P\n0.425982 0.281827 0.562247 P\n0.925982 0.218173 0.437753 P\n0.769994 0.056460 0.941244 P\n0.442117 0.052313 0.310118 P\n0.057883 0.947687 0.810118 P\n0.730006 0.943540 0.441244 P\n0.574018 0.781827 0.937753 P\n0.530415 0.706319 0.094625 O\n0.365978 0.643309 0.617853 O\n0.626169 0.661663 0.831112 O\n0.139873 0.630464 0.435518 O\n0.943695 0.617059 0.110708 O\n0.217348 0.611841 0.008669 O\n0.601786 0.596317 0.344038 O\n0.838213 0.555033 0.605642 O\n0.114555 0.517895 0.694874 O\n0.385445 0.482105 0.194874 O\n0.661787 0.444967 0.105642 O\n0.898214 0.403683 0.844038 O\n0.282652 0.388159 0.508669 O\n0.556305 0.382941 0.610708 O\n0.360127 0.369536 0.935518 O\n0.873831 0.338337 0.331112 O\n0.134022 0.356691 0.117853 O\n0.969585 0.293681 0.594625 O\n0.469585 0.206319 0.405375 O\n0.634022 0.143309 0.882147 O\n0.373831 0.161663 0.668888 O\n0.860127 0.130464 0.064482 O\n0.056305 0.117059 0.389292 O\n0.782652 0.111841 0.491331 O\n0.398214 0.096317 0.155962 O\n0.161787 0.055033 0.894358 O\n0.885445 0.017895 0.805126 O\n0.614555 0.982105 0.305126 O\n0.338213 0.944967 0.394358 O\n0.101786 0.903683 0.655962 O\n0.717348 0.888159 0.991331 O\n0.443695 0.882941 0.889292 O\n0.639873 0.869536 0.564482 O\n0.126169 0.838337 0.168888 O\n0.865978 0.856691 0.382147 O\n0.030415 0.793681 0.905375 O\n",
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"formula_full": "Na4 Fe4 P12 O36",
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"energy": -423.49153209,
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{
"id": "mp-1206935",
"created_at": "2022-09-04T14:39:59.628250Z",
"structure_string": "Tm6 Fe1 Bi2\n1.0\n4.114095 -7.125822 0.000000\n4.114095 7.125822 0.000000\n0.000000 0.000000 4.143363\nTm Fe Bi\n6 1 2\ndirect\n0.229645 0.000000 0.500000 Tm\n0.000000 0.229645 0.500000 Tm\n0.770355 0.770355 0.500000 Tm\n0.612864 0.000000 0.000000 Tm\n0.000000 0.612864 0.000000 Tm\n0.387136 0.387136 0.000000 Tm\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 9,
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"volume": 242.9362172058797,
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{
"id": "mp-22564",
"created_at": "2022-09-04T14:39:59.629085Z",
"structure_string": "Pr4 Mn4 O12\n1.0\n5.521762 0.000000 0.000000\n0.000000 5.909612 0.000000\n0.000000 0.000000 7.716975\nPr Mn O\n4 4 12\ndirect\n0.014738 0.931688 0.750000 Pr\n0.514738 0.568312 0.250000 Pr\n0.485262 0.431688 0.750000 Pr\n0.985262 0.068312 0.250000 Pr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.715491 0.313371 0.453291 O\n0.215491 0.186629 0.546709 O\n0.784509 0.813371 0.046709 O\n0.284509 0.686629 0.953291 O\n0.284509 0.686629 0.546709 O\n0.784509 0.813371 0.453291 O\n0.215491 0.186629 0.953291 O\n0.715491 0.313371 0.046709 O\n0.092442 0.475668 0.250000 O\n0.592442 0.024332 0.750000 O\n0.407558 0.975668 0.250000 O\n0.907558 0.524332 0.750000 O\n",
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{
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{
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{
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{
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]
}