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{
"id": "mp-1199284",
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"structure_string": "Gd16 Ga4 Sb4 S36\n1.0\n0.000000 -6.993323 -7.101640\n0.000000 -6.993323 7.101640\n-13.643585 0.000000 0.000000\nGd Ga Sb S\n16 4 4 36\ndirect\n0.127621 0.090954 0.814101 Gd\n0.909046 0.872379 0.185899 Gd\n0.627621 0.590954 0.685899 Gd\n0.409046 0.372379 0.314101 Gd\n0.335962 0.320426 0.600967 Gd\n0.679574 0.664038 0.399033 Gd\n0.835962 0.820426 0.899033 Gd\n0.179574 0.164038 0.100967 Gd\n0.625496 0.043008 0.681612 Gd\n0.956992 0.374504 0.318388 Gd\n0.125496 0.543008 0.818388 Gd\n0.456992 0.874504 0.181612 Gd\n0.449671 0.327477 0.896180 Gd\n0.672523 0.550329 0.103820 Gd\n0.949671 0.827477 0.603820 Gd\n0.172523 0.050329 0.396180 Gd\n0.385995 0.824132 0.907812 Ga\n0.175868 0.614005 0.092188 Ga\n0.885995 0.324132 0.592188 Ga\n0.675868 0.114005 0.407812 Ga\n0.328704 0.831737 0.612988 Sb\n0.168263 0.671296 0.387012 Sb\n0.828704 0.331737 0.887012 Sb\n0.668263 0.171296 0.112988 Sb\n0.164426 0.015369 0.599411 S\n0.984631 0.835574 0.400589 S\n0.664426 0.515369 0.900589 S\n0.484631 0.335574 0.099411 S\n0.664952 0.146493 0.918727 S\n0.853507 0.335048 0.081273 S\n0.164952 0.646493 0.581273 S\n0.353507 0.835048 0.418727 S\n0.204830 0.817974 0.802218 S\n0.182026 0.795170 0.197782 S\n0.704830 0.317974 0.697782 S\n0.682026 0.295170 0.302218 S\n0.574740 0.821505 0.809628 S\n0.178495 0.425260 0.190372 S\n0.074740 0.321505 0.690372 S\n0.678495 0.925260 0.309628 S\n0.871964 0.128036 0.500000 S\n0.371964 0.628036 -0.000000 S\n0.491223 0.118638 0.507752 S\n0.881362 0.508777 0.492248 S\n0.991223 0.618638 0.992248 S\n0.381362 0.008777 0.007752 S\n0.680278 0.813720 0.567851 S\n0.186280 0.319722 0.432149 S\n0.180278 0.313720 0.932149 S\n0.686280 0.819722 0.067851 S\n0.881376 0.003933 0.750985 S\n0.996067 0.118624 0.249015 S\n0.381376 0.503933 0.749015 S\n0.496067 0.618624 0.250985 S\n0.500158 0.499842 0.500000 S\n0.000158 0.999842 -0.000000 S\n0.390245 0.141455 0.754120 S\n0.858545 0.609755 0.245880 S\n0.890245 0.641455 0.745880 S\n0.358545 0.109755 0.254120 S\n",
"nsites": 60,
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],
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"volume_molar": 13.601925413031449,
"formula_full": "Gd16 Ga4 Sb4 S36",
"formula_reduced": "Gd4GaSbS9",
"formula_anonymous": "ABC4D9",
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"updated_at": "2021-11-28T01:37:40.521000Z",
"spacegroup": 41
},
{
"id": "mp-1030353",
"created_at": "2022-09-04T14:46:35.332448Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.725692 -2.988987 0.000000\n1.725692 2.988987 0.000000\n0.000000 0.000000 39.394305\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.328821 Te\n0.333333 0.666667 0.046887 Te\n0.333333 0.666667 0.422425 Te\n0.333333 0.666667 0.140925 Te\n0.333333 0.666667 0.517013 Te\n0.000000 0.000000 0.234809 Te\n0.000000 0.000000 0.093855 Mo\n0.333333 0.666667 0.281738 Mo\n0.000000 0.000000 0.469683 W\n0.333333 0.666667 0.657522 W\n0.000000 0.000000 0.695457 S\n0.000000 0.000000 0.619615 S\n",
"nsites": 12,
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"elements": [
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"density": 5.676638737985235,
"density_atomic": 0.029527759533830633,
"volume": 406.3972407473491,
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"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86378048,
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"updated_at": "2021-11-28T01:37:42.954000Z",
"spacegroup": 156
},
{
"id": "mp-755769",
"created_at": "2022-09-04T14:46:35.489659Z",
"structure_string": "Zr4 O8\n1.0\n2.021485 6.695061 0.000000\n-2.021485 6.695061 0.000000\n0.000000 2.028481 6.822675\nZr O\n4 8\ndirect\n0.900149 0.900149 0.710064 Zr\n0.805390 0.805390 0.287055 Zr\n0.194610 0.194610 0.712945 Zr\n0.099851 0.099851 0.289936 Zr\n0.940132 0.940132 0.377877 O\n0.358105 0.358105 0.706453 O\n0.867922 0.867922 0.004209 O\n0.740926 0.740926 0.646470 O\n0.259074 0.259074 0.353530 O\n0.132078 0.132078 0.995791 O\n0.641895 0.641895 0.293547 O\n0.059868 0.059868 0.622123 O\n",
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"elements": [
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],
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"density": 4.431904778105711,
"density_atomic": 0.06497877280314804,
"volume": 184.6756945741923,
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"formula_full": "Zr4 O8",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -118.91704892,
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"spacegroup": 12
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{
"id": "mp-861177",
"created_at": "2022-09-04T14:46:35.504327Z",
"structure_string": "Li4 Mn2 O2 F6\n1.0\n-3.754051 4.319236 0.132343\n3.753906 0.132257 4.318865\n3.850426 4.419088 0.032261\nLi Mn O F\n4 2 2 6\ndirect\n0.476290 0.976336 0.504791 Li\n0.508571 0.500562 0.490824 Li\n0.888881 0.748073 0.863109 Li\n0.018907 0.518894 0.504853 Li\n0.510451 0.988014 0.001452 Mn\n0.040527 0.275007 0.184444 Mn\n0.715181 0.962580 0.228782 O\n0.308515 0.555889 0.228799 O\n0.797469 0.038137 0.664395 F\n0.802692 0.459755 0.237568 F\n0.709175 0.439848 0.766875 F\n0.293266 0.023917 0.766907 F\n0.208810 0.996357 0.295075 F\n0.221263 0.516631 0.762124 F\n",
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],
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"density": 3.2467045173947096,
"density_atomic": 0.09650961792523327,
"volume": 145.06326209731662,
"volume_molar": 6.239938453248668,
"formula_full": "Li4 Mn2 O2 F6",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -85.97163987,
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{
"id": "mp-1099245",
"created_at": "2022-09-04T14:46:35.514430Z",
"structure_string": "Mg3 Fe1 O4\n1.0\n4.280910 0.000000 0.000000\n0.000000 4.280910 0.000000\n0.000000 0.000000 4.280910\nMg Fe O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 78.4527718655576,
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"formula_full": "Mg3 Fe1 O4",
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},
{
"id": "mp-759785",
"created_at": "2022-09-04T14:46:35.593813Z",
"structure_string": "Li8 V8 O8 F16\n1.0\n5.475832 0.000000 0.000000\n-0.061132 8.972662 0.000000\n-0.035431 -0.068358 10.129304\nLi V O F\n8 8 8 16\ndirect\n0.468169 0.419662 0.210268 Li\n0.964211 0.589831 0.212064 Li\n0.965384 0.079552 0.285208 Li\n0.451656 0.907624 0.293461 Li\n0.529534 0.078530 0.696222 Li\n0.034409 0.922679 0.695782 Li\n0.039354 0.415077 0.792998 Li\n0.538258 0.576089 0.808503 Li\n0.750529 0.905700 0.011296 V\n0.740174 0.261057 0.012341 V\n0.233635 0.739190 0.011866 V\n0.254213 0.095001 0.011137 V\n0.767052 0.418766 0.495943 V\n0.730551 0.762201 0.491232 V\n0.258987 0.246801 0.492314 V\n0.243938 0.585080 0.497466 V\n0.908350 0.086465 0.090820 O\n0.404449 0.914607 0.091656 O\n0.431529 0.246615 0.095047 O\n0.924434 0.753787 0.092543 O\n0.418466 0.745229 0.417704 O\n0.425316 0.416405 0.409098 O\n0.902423 0.591220 0.404683 O\n0.078594 0.407685 0.597697 O\n0.813690 0.418122 0.145849 F\n0.311066 0.589331 0.149802 F\n0.795226 0.919792 0.355193 F\n0.305380 0.083657 0.363289 F\n0.937992 0.259761 0.386921 F\n0.588719 0.580691 0.618585 F\n0.594360 0.247128 0.592743 F\n0.065625 0.736944 0.610931 F\n0.704484 0.918254 0.632743 F\n0.195525 0.091272 0.632382 F\n0.706817 0.409840 0.867225 F\n0.206785 0.580131 0.872527 F\n0.078440 0.236840 0.892287 F\n0.571473 0.764143 0.889871 F\n0.580944 0.086007 0.886248 F\n0.079855 0.913235 0.886049 F\n",
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"formula_full": "Li8 V8 O8 F16",
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{
"id": "mp-1222791",
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"structure_string": "La1 Zn1 Ni4\n1.0\n0.000000 0.000000 -3.966051\n-2.557774 -4.429641 0.000000\n-2.557665 4.429579 0.000000\nLa Zn Ni\n1 1 4\ndirect\n0.000000 0.999974 0.000015 La\n0.000000 0.333329 0.666673 Zn\n0.000000 0.666612 0.333338 Ni\n0.500000 0.502554 0.005081 Ni\n0.500000 0.502529 0.497459 Ni\n0.500000 0.994903 0.497434 Ni\n",
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{
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"structure_string": "V4 Cu4 O14\n1.0\n0.000000 4.460800 10.368300\n3.217309 0.000000 10.368300\n3.217309 4.460800 0.000000\nV Cu O\n4 4 14\ndirect\n0.187200 0.411921 0.619139 V\n0.781741 0.619139 0.411921 V\n0.630861 0.468259 0.062800 V\n0.838079 0.062800 0.468259 V\n0.713305 0.959492 0.029948 Cu\n0.297255 0.029948 0.959492 Cu\n0.220052 0.952745 0.536695 Cu\n0.290508 0.536695 0.952745 Cu\n0.900391 0.599609 0.599609 O\n0.650391 0.349609 0.349609 O\n0.396662 0.279815 0.301863 O\n0.021660 0.301863 0.279815 O\n0.948137 0.228340 0.853338 O\n0.970185 0.853338 0.228340 O\n0.084899 0.630700 0.800623 O\n0.483777 0.800623 0.630700 O\n0.076082 0.924881 0.524610 O\n0.474427 0.524610 0.924881 O\n0.725390 0.775573 0.173918 O\n0.325119 0.173918 0.775573 O\n0.619300 0.165101 0.766223 O\n0.449377 0.766223 0.165101 O\n",
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{
"id": "mp-1080485",
"created_at": "2022-09-04T14:46:35.635981Z",
"structure_string": "Nd4 Pt4\n1.0\n4.661060 0.000000 0.000000\n0.000000 5.712140 0.000000\n0.000000 0.000000 7.332552\nNd Pt\n4 4\ndirect\n0.250000 0.363206 0.680840 Nd\n0.250000 0.136794 0.180840 Nd\n0.750000 0.636794 0.319160 Nd\n0.750000 0.863206 0.819160 Nd\n0.250000 0.849633 0.545101 Pt\n0.250000 0.650367 0.045101 Pt\n0.750000 0.150367 0.454899 Pt\n0.750000 0.349633 0.954899 Pt\n",
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"formula_full": "Nd4 Pt4",
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{
"id": "mp-1516440",
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"structure_string": "Eu2 Mn1 W1 O6\n1.0\n0.000000 -4.075153 -4.075153\n4.075153 -0.000000 -4.075153\n4.075153 -4.075153 0.000000\nEu Mn W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.738899 0.261101 0.261101 O\n0.261101 0.738899 0.738899 O\n0.738899 0.261101 0.738899 O\n0.261101 0.738899 0.261101 O\n0.738899 0.738899 0.261101 O\n0.261101 0.261101 0.738899 O\n",
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"formula_full": "Eu2 Mn1 W1 O6",
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{
"id": "mp-752723",
"created_at": "2022-09-04T14:46:35.657984Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n3.231736 4.710218 0.000000\n-3.231736 4.710218 0.000000\n0.000000 0.609667 7.747219\nLi V H O F\n2 2 4 2 10\ndirect\n0.740336 0.712181 0.744543 Li\n0.287819 0.259664 0.255457 Li\n0.766503 0.233497 0.500000 V\n0.231845 0.768155 0.000000 V\n0.865690 0.204110 0.092604 H\n0.795890 0.134310 0.907396 H\n0.205770 0.869279 0.591543 H\n0.130721 0.794230 0.408457 H\n0.917142 0.082858 0.000000 O\n0.081408 0.918592 0.500000 O\n0.925135 0.412460 0.613134 F\n0.905985 0.312851 0.289459 F\n0.365919 0.967414 0.105197 F\n0.516867 0.483133 0.000000 F\n0.687149 0.094015 0.710541 F\n0.357438 0.855397 0.780857 F\n0.484133 0.515867 0.500000 F\n0.587540 0.074865 0.386866 F\n0.144603 0.642562 0.219143 F\n0.032586 0.634081 0.894803 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.406259780346901,
"density_atomic": 0.08479637431004623,
"volume": 235.8591409447857,
"volume_molar": 7.1018847315108955,
"formula_full": "Li2 V2 H4 O2 F10",
"formula_reduced": "LiVH2OF5",
"formula_anonymous": "ABCD2E5",
"energy": -115.19967798,
"energy_per_atom": -5.759983899,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.80567798,
"band_gap": 1.9578,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0010675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.966000Z",
"spacegroup": 5
},
{
"id": "mp-697022",
"created_at": "2022-09-04T14:46:35.367251Z",
"structure_string": "Ca12 Si4 H12 O26\n1.0\n5.053369 -8.752692 0.000000\n5.053369 8.752692 0.000000\n0.000000 0.000000 7.558520\nCa Si H O\n12 4 12 26\ndirect\n0.041939 0.374955 0.377431 Ca\n0.333016 0.958061 0.377431 Ca\n0.045752 0.382821 0.871062 Ca\n0.337069 0.954248 0.871062 Ca\n0.382821 0.337069 0.128938 Ca\n0.374955 0.333016 0.622569 Ca\n0.617179 0.662931 0.871062 Ca\n0.625045 0.666984 0.377431 Ca\n0.958061 0.625045 0.622569 Ca\n0.662931 0.045752 0.128938 Ca\n0.954248 0.617179 0.128938 Ca\n0.666984 0.041939 0.622569 Ca\n0.333333 0.666667 0.096598 Si\n0.333333 0.666667 0.656940 Si\n0.666667 0.333333 0.903402 Si\n0.666667 0.333333 0.343060 Si\n0.996142 0.833866 0.371275 H\n0.005904 0.825562 0.875693 H\n0.174438 0.180342 0.875693 H\n0.166134 0.162276 0.371275 H\n0.162276 0.996142 0.628725 H\n0.180342 0.005904 0.124307 H\n0.837724 0.003858 0.371275 H\n0.819658 0.994096 0.875693 H\n0.833866 0.837724 0.628725 H\n0.825562 0.819658 0.124307 H\n0.994096 0.174438 0.124307 H\n0.003858 0.166134 0.628725 H\n0.067293 0.795471 0.368916 O\n0.075585 0.785312 0.881075 O\n0.152360 0.556186 0.147728 O\n0.153115 0.554900 0.605308 O\n0.401785 0.846885 0.605308 O\n0.403826 0.847640 0.147728 O\n0.333333 0.666667 0.876589 O\n0.214688 0.290273 0.881075 O\n0.204529 0.271821 0.368916 O\n0.443814 0.596174 0.147728 O\n0.445100 0.598215 0.605308 O\n0.709727 0.924415 0.881075 O\n0.271821 0.067293 0.631084 O\n0.290273 0.075585 0.118925 O\n0.728179 0.932707 0.368916 O\n0.556186 0.403826 0.852272 O\n0.554900 0.401785 0.394692 O\n0.785312 0.709727 0.118925 O\n0.795471 0.728179 0.631084 O\n0.666667 0.333333 0.123411 O\n0.598215 0.153115 0.394692 O\n0.596174 0.152360 0.852272 O\n0.847640 0.443814 0.852272 O\n0.846885 0.445100 0.394692 O\n0.924415 0.214688 0.118925 O\n0.932707 0.204529 0.631084 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.5365155904334724,
"density_atomic": 0.08076149310037976,
"volume": 668.6354836565804,
"volume_molar": 7.456698147612236,
"formula_full": "Ca12 Si4 H12 O26",
"formula_reduced": "Ca6Si2H6O13",
"formula_anonymous": "A2B6C6D13",
"energy": -363.13399454,
"energy_per_atom": -6.724703602592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.27199454,
"band_gap": 3.4957,
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"is_magnetic": false,
"total_magnetization": 0.0034232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.970000Z",
"spacegroup": 147
}
]
}