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{
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"results": [
{
"id": "mp-757787",
"created_at": "2022-09-04T14:40:16.201118Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.896520 2.936921 0.012011\n-4.896598 2.937051 -0.011973\n-0.041220 0.000034 5.225217\nLi V O F\n4 2 2 6\ndirect\n0.346230 0.959316 0.754628 Li\n0.062583 0.652737 0.267821 Li\n0.959316 0.346230 0.745373 Li\n0.652733 0.062580 0.232179 Li\n0.613796 0.613800 0.749999 V\n0.352836 0.352844 0.250011 V\n0.294652 0.512603 0.942724 O\n0.512605 0.294647 0.557268 O\n0.734270 0.995324 0.883986 F\n0.997517 0.271699 0.386929 F\n0.476226 0.730224 0.426532 F\n0.730218 0.476224 0.073471 F\n0.995321 0.734267 0.616015 F\n0.271696 0.997506 0.113066 F\n",
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"formula_full": "Li4 V2 O2 F6",
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"spacegroup": 5
},
{
"id": "mp-1226986",
"created_at": "2022-09-04T14:40:16.396640Z",
"structure_string": "Cd3 In2 Te6\n1.0\n0.000000 0.000000 -6.427923\n6.425383 -6.564005 0.000000\n-3.237229 -6.585241 -3.213961\nCd In Te\n3 2 6\ndirect\n0.990724 0.989167 0.013502 Cd\n0.366293 0.166667 0.333333 Cd\n0.670893 0.344166 0.653165 Cd\n0.985186 0.505174 0.002147 In\n0.654000 0.828159 0.664520 In\n0.259735 0.738444 0.023993 Te\n0.558517 0.889348 0.338537 Te\n0.917559 0.081605 0.665417 Te\n0.249643 0.251728 0.001250 Te\n0.563722 0.443986 0.328129 Te\n0.950395 0.594889 0.642674 Te\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Cd",
"In",
"Te"
],
"chemical_system": "Cd-In-Te",
"density": 5.415502887046542,
"density_atomic": 0.02692311247134161,
"volume": 408.5708891090874,
"volume_molar": 22.36792186048432,
"formula_full": "Cd3 In2 Te6",
"formula_reduced": "Cd3(InTe3)2",
"formula_anonymous": "A2B3C6",
"energy": -34.01002837,
"energy_per_atom": -3.091820760909091,
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"updated_at": "2021-11-28T01:34:49.325000Z",
"spacegroup": 5
},
{
"id": "mp-1216088",
"created_at": "2022-09-04T14:40:16.400341Z",
"structure_string": "Zn8 P18 N36 Cl3\n1.0\n4.169286 13.090959 0.000000\n-4.169286 13.090959 0.000000\n0.000000 2.582430 7.869971\nZn P N Cl\n8 18 36 3\ndirect\n0.881195 0.903886 0.428933 Zn\n0.896298 0.217602 0.112460 Zn\n0.242000 0.545404 0.786484 Zn\n0.570750 0.880788 0.453125 Zn\n0.096114 0.118805 0.571067 Zn\n0.782398 0.103702 0.887540 Zn\n0.119212 0.429250 0.546875 Zn\n0.454596 0.758000 0.213516 Zn\n0.167401 0.833915 0.749860 P\n0.497072 0.170519 0.416182 P\n0.834938 0.500375 0.082582 P\n0.916941 0.083059 0.500000 P\n0.250702 0.416867 0.167868 P\n0.583133 0.749298 0.832132 P\n0.083298 0.751305 0.083851 P\n0.414949 0.085527 0.755408 P\n0.748448 0.417619 0.417385 P\n0.748674 0.916762 0.165141 P\n0.083238 0.251326 0.834859 P\n0.417157 0.582843 0.500000 P\n0.499625 0.165062 0.917418 P\n0.829481 0.502928 0.583818 P\n0.166085 0.832599 0.250140 P\n0.582381 0.251552 0.582615 P\n0.914473 0.585051 0.244592 P\n0.248695 0.916702 0.916149 P\n0.996372 0.945616 0.389317 N\n0.340245 0.274904 0.060252 N\n0.665785 0.613139 0.720547 N\n0.904716 0.855330 0.204826 N\n0.239986 0.184744 0.868154 N\n0.575926 0.515139 0.534214 N\n0.633660 0.125517 0.481785 N\n0.960459 0.466936 0.144713 N\n0.291021 0.801440 0.815711 N\n0.609227 0.000441 0.334679 N\n0.943883 0.331195 0.002692 N\n0.274473 0.667875 0.666578 N\n0.180932 0.577047 0.034913 N\n0.516227 0.909821 0.701656 N\n0.854853 0.238929 0.366332 N\n0.461364 0.298731 0.760247 N\n0.792913 0.633664 0.425886 N\n0.127927 0.967595 0.096424 N\n0.054384 0.003628 0.610683 N\n0.386861 0.334215 0.279453 N\n0.725096 0.659755 0.939748 N\n0.484861 0.424074 0.465786 N\n0.815256 0.760014 0.131846 N\n0.144670 0.095284 0.795174 N\n0.198560 0.708979 0.184289 N\n0.533064 0.039541 0.855287 N\n0.874483 0.366340 0.518215 N\n0.668805 0.056117 0.997308 N\n0.999559 0.390773 0.665321 N\n0.332125 0.725527 0.333422 N\n0.761071 0.145147 0.633668 N\n0.090179 0.483773 0.298344 N\n0.422953 0.819068 0.965087 N\n0.032405 0.872073 0.903576 N\n0.366336 0.207087 0.574114 N\n0.701269 0.538636 0.239753 N\n0.017563 0.658337 0.647109 Cl\n0.341663 0.982437 0.352891 Cl\n0.695316 0.304684 0.000000 Cl\n",
"nsites": 65,
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"elements": [
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],
"chemical_system": "Cl-N-P-Zn",
"density": 3.2693327455886085,
"density_atomic": 0.07566187141048812,
"volume": 859.0852801849917,
"volume_molar": 7.95928074172009,
"formula_full": "Zn8 P18 N36 Cl3",
"formula_reduced": "Zn8P18(N12Cl)3",
"formula_anonymous": "A3B8C18D36",
"energy": -437.84932212,
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"updated_at": "2021-11-28T01:34:53.676000Z",
"spacegroup": 5
},
{
"id": "mp-1226925",
"created_at": "2022-09-04T14:40:17.095166Z",
"structure_string": "Ce4 Zr2 O12\n1.0\n2.683364 6.032587 0.000000\n-2.683364 6.032587 0.000000\n0.000000 2.451954 7.206706\nCe Zr O\n4 2 12\ndirect\n0.832665 0.167335 0.500000 Ce\n0.839343 0.160657 0.000000 Ce\n0.497293 0.835985 0.667978 Ce\n0.164015 0.502707 0.332022 Ce\n0.502696 0.835862 0.162846 Zr\n0.164138 0.497304 0.837154 Zr\n0.727204 0.593962 0.399055 O\n0.400924 0.236278 0.068707 O\n0.087601 0.885485 0.748922 O\n0.582402 0.403318 0.243315 O\n0.243246 0.080670 0.909626 O\n0.906570 0.748389 0.579247 O\n0.596682 0.417598 0.756685 O\n0.251611 0.093430 0.420753 O\n0.919330 0.756754 0.090374 O\n0.763722 0.599076 0.931293 O\n0.406038 0.272796 0.600945 O\n0.114515 0.912399 0.251078 O\n",
"nsites": 18,
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"elements": [
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"Zr",
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],
"chemical_system": "Ce-O-Zr",
"density": 6.653750368788749,
"density_atomic": 0.07714761799262455,
"volume": 233.31893412082835,
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"formula_full": "Ce4 Zr2 O12",
"formula_reduced": "Ce2ZrO6",
"formula_anonymous": "AB2C6",
"energy": -169.28983975,
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"updated_at": "2021-11-28T01:34:50.626000Z",
"spacegroup": 5
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{
"id": "mp-755152",
"created_at": "2022-09-04T14:40:17.110215Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n4.666091 5.158081 0.000000\n-4.666091 5.158081 0.000000\n0.000000 2.040768 5.437584\nTi Mn V O\n1 1 4 12\ndirect\n0.096106 0.903894 0.500000 Ti\n0.908041 0.091959 0.000000 Mn\n0.793451 0.616204 0.997490 V\n0.609795 0.806652 0.504665 V\n0.383796 0.206549 0.002510 V\n0.193348 0.390205 0.495335 V\n0.964269 0.812427 0.859164 O\n0.918819 0.392537 0.015216 O\n0.822130 0.957374 0.398163 O\n0.628697 0.639933 0.806321 O\n0.607463 0.081181 0.984784 O\n0.664979 0.637646 0.294231 O\n0.360067 0.371303 0.193679 O\n0.356865 0.900379 0.534931 O\n0.362354 0.335021 0.705769 O\n0.187573 0.035731 0.140836 O\n0.099621 0.643135 0.465069 O\n0.042626 0.177870 0.601837 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-Ti-V",
"density": 3.162951566125604,
"density_atomic": 0.06876938940234623,
"volume": 261.7443626653153,
"volume_molar": 8.757007750594543,
"formula_full": "Ti1 Mn1 V4 O12",
"formula_reduced": "TiMnV4O12",
"formula_anonymous": "ABC4D12",
"energy": -157.89155807,
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"updated_at": "2021-11-28T01:34:50.797000Z",
"spacegroup": 5
},
{
"id": "mp-1229156",
"created_at": "2022-09-04T14:40:17.675751Z",
"structure_string": "Cs3 Se2 O8\n1.0\n3.241003 5.588570 0.000000\n-3.241003 5.588570 0.000000\n0.000000 3.992618 7.970211\nCs Se O\n3 2 8\ndirect\n0.001733 0.998267 0.000000 Cs\n0.204157 0.208542 0.381369 Cs\n0.791458 0.795843 0.618631 Cs\n0.396485 0.416322 0.766742 Se\n0.583678 0.603515 0.233258 Se\n0.275538 0.708419 0.308416 O\n0.711103 0.295576 0.281290 O\n0.702790 0.709939 0.308074 O\n0.704424 0.288897 0.718710 O\n0.291581 0.724462 0.691584 O\n0.290061 0.297210 0.691926 O\n0.280550 0.371559 0.976532 O\n0.628441 0.719450 0.023468 O\n",
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"elements": [
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],
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"density": 3.937549870738906,
"density_atomic": 0.045026004420110365,
"volume": 288.72204334865864,
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"formula_full": "Cs3 Se2 O8",
"formula_reduced": "Cs3(SeO4)2",
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{
"id": "mp-774237",
"created_at": "2022-09-04T14:40:17.772723Z",
"structure_string": "Li5 Cr2 Ni5 O12\n1.0\n4.458842 2.507794 0.000000\n-4.458842 2.507794 0.000000\n0.000000 1.857525 9.592925\nLi Cr Ni O\n5 2 5 12\ndirect\n0.829635 0.670625 0.752042 Li\n0.672301 0.829400 0.246919 Li\n0.329375 0.170365 0.247958 Li\n0.170600 0.327699 0.753081 Li\n0.081135 0.918865 0.000000 Li\n0.743258 0.256742 0.000000 Cr\n0.250942 0.749058 0.500000 Cr\n0.918379 0.081621 0.500000 Ni\n0.002893 0.507635 0.246511 Ni\n0.492365 0.997107 0.753489 Ni\n0.581451 0.418549 0.500000 Ni\n0.415965 0.584035 0.000000 Ni\n0.048674 0.239838 0.114982 O\n0.760162 0.951326 0.885018 O\n0.887029 0.386478 0.616181 O\n0.613522 0.112971 0.383819 O\n0.706436 0.521372 0.116796 O\n0.478628 0.293564 0.883204 O\n0.523187 0.712520 0.619111 O\n0.287480 0.476813 0.380889 O\n0.405096 0.886575 0.116317 O\n0.113425 0.594904 0.883683 O\n0.211640 0.023577 0.620301 O\n0.976423 0.788360 0.379699 O\n",
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"updated_at": "2021-11-28T01:34:52.504000Z",
"spacegroup": 5
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{
"id": "mp-1229172",
"created_at": "2022-09-04T14:40:18.198062Z",
"structure_string": "Cs2 Ga1 Fe1 S4\n1.0\n6.227240 3.786930 0.000000\n-6.227240 3.786930 0.000000\n0.000000 2.164479 5.363142\nCs Ga Fe S\n2 1 1 4\ndirect\n0.145129 0.854871 0.000000 Cs\n0.854770 0.145230 0.500000 Cs\n0.503018 0.496982 0.000000 Ga\n0.497048 0.502952 0.500000 Fe\n0.218354 0.418566 0.842985 S\n0.581434 0.781646 0.157015 S\n0.781994 0.581747 0.654631 S\n0.418253 0.218006 0.345369 S\n",
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],
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"volume": 252.94853760718357,
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"formula_full": "Cs2 Ga1 Fe1 S4",
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"formula_anonymous": "ABC2D4",
"energy": -38.8967249,
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{
"id": "mp-759787",
"created_at": "2022-09-04T14:40:18.352253Z",
"structure_string": "Co14 Sb4 O24\n1.0\n3.075317 5.284510 0.000000\n-3.075317 5.284510 0.000000\n0.000000 0.077079 15.121234\nCo Sb O\n14 4 24\ndirect\n0.180856 0.496952 0.541714 Co\n0.665953 0.005680 0.661835 Co\n0.154580 0.505424 0.801194 Co\n0.814505 0.185495 0.500000 Co\n0.665536 0.495968 0.661764 Co\n0.494576 0.845420 0.198806 Co\n0.504032 0.334464 0.338236 Co\n0.994320 0.334047 0.338165 Co\n0.503048 0.819144 0.458286 Co\n0.334156 0.166169 0.999391 Co\n0.841569 0.163620 0.871679 Co\n0.833831 0.665844 0.000609 Co\n0.334544 0.665456 0.000000 Co\n0.836380 0.158431 0.128321 Co\n0.509101 0.828753 0.835362 Sb\n0.995748 0.838566 0.338293 Sb\n0.161434 0.004252 0.661707 Sb\n0.171247 0.490899 0.164638 Sb\n0.798628 0.684514 0.749591 O\n0.336804 0.137009 0.748323 O\n0.852244 0.156228 0.737338 O\n0.001048 0.855811 0.587224 O\n0.522529 0.322168 0.587330 O\n0.306481 0.663858 0.252007 O\n0.002397 0.318064 0.589333 O\n0.336142 0.693519 0.747993 O\n0.144189 0.998952 0.412776 O\n0.677832 0.477471 0.412670 O\n0.843772 0.147756 0.262662 O\n0.484727 0.842845 0.593391 O\n0.315486 0.201372 0.250409 O\n0.157155 0.515273 0.406609 O\n0.500587 0.834245 0.071439 O\n0.653849 0.989145 0.911845 O\n0.862991 0.663196 0.251677 O\n0.476159 0.346539 0.088100 O\n0.010855 0.346151 0.088155 O\n0.681936 0.997603 0.410667 O\n0.018012 0.798463 0.087942 O\n0.165755 0.499413 0.928561 O\n0.653461 0.523841 0.911900 O\n0.201537 0.981988 0.912058 O\n",
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],
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"density": 5.7304170817213,
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"volume": 491.4867824248299,
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"formula_full": "Co14 Sb4 O24",
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"spacegroup": 5
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{
"id": "mp-1096894",
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"elements": [
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],
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"density": 2.7959108558401664,
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},
{
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"structure_string": "Rb2 Li1 Tc2 O8\n1.0\n2.812913 3.163572 6.641936\n-5.700479 0.071417 -0.003704\n0.083054 -6.394179 -0.001643\nRb Li Tc O\n2 1 2 8\ndirect\n0.241153 0.620853 0.372237 Rb\n0.739077 0.369316 0.619303 Rb\n0.321333 0.664784 0.914489 Li\n0.745721 0.872601 0.123111 Tc\n0.261631 0.131608 0.880425 Tc\n0.893272 0.723006 0.086453 O\n0.400739 0.072957 0.154404 O\n0.584618 0.680708 0.236430 O\n0.893803 0.170107 0.307626 O\n0.127415 0.815777 0.706553 O\n0.401580 0.325723 0.744837 O\n0.584754 0.903733 0.848851 O\n0.129908 0.315495 0.921950 O\n",
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],
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"density_atomic": 0.05372770231009054,
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"formula_full": "Rb2 Li1 Tc2 O8",
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},
{
"id": "mp-759889",
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"structure_string": "Li8 V4 C8 O24\n1.0\n5.291670 7.302384 0.000000\n-5.291670 7.302384 0.000000\n0.000000 6.666071 7.268116\nLi V C O\n8 4 8 24\ndirect\n0.625704 0.374296 0.000000 Li\n0.683477 0.316523 0.500000 Li\n0.288582 0.219198 0.001041 Li\n0.174902 0.178081 0.573914 Li\n0.780802 0.711418 0.998959 Li\n0.320584 0.679416 0.000000 Li\n0.821919 0.825098 0.426086 Li\n0.375305 0.624695 0.500000 Li\n0.465591 0.466653 0.284179 V\n0.533347 0.534409 0.715821 V\n0.973043 0.026957 0.500000 V\n0.029710 0.970290 0.000000 V\n0.264691 0.327794 0.190507 C\n0.835343 0.237718 0.732871 C\n0.762282 0.164657 0.267129 C\n0.331423 0.259964 0.719034 C\n0.239126 0.835083 0.693888 C\n0.672206 0.735309 0.809493 C\n0.740036 0.668577 0.280966 C\n0.164917 0.760874 0.306112 C\n0.364676 0.427875 0.013160 O\n0.166923 0.212493 0.237403 O\n0.436976 0.352347 0.698962 O\n0.270148 0.347688 0.307205 O\n0.666862 0.292598 0.197941 O\n0.847571 0.223910 0.602454 O\n0.707402 0.333138 0.802059 O\n0.341096 0.278175 0.575908 O\n0.950480 0.162948 0.791116 O\n0.162174 0.951367 0.597845 O\n0.776090 0.152429 0.397546 O\n0.787507 0.833077 0.762597 O\n0.223887 0.153005 0.885154 O\n0.226411 0.844626 0.826809 O\n0.837052 0.049520 0.208884 O\n0.846995 0.776113 0.114846 O\n0.652312 0.729852 0.692795 O\n0.155374 0.773589 0.173191 O\n0.647653 0.563024 0.301038 O\n0.334198 0.708721 0.654608 O\n0.572125 0.635324 0.986840 O\n0.721825 0.658904 0.424092 O\n0.048633 0.837826 0.402155 O\n0.291279 0.665802 0.345392 O\n",
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],
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"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
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"updated_at": "2021-11-28T01:34:53.517000Z",
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}
]
}