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{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
"structure_string": "Cu8 H96 N16 O16 F32\n1.0\n6.809620 -0.000086 -0.225178\n-0.000093 6.816450 -0.000303\n0.151201 -0.001339 30.287098\nCu H N O F\n8 96 16 16 32\ndirect\n0.618050 0.557947 0.812640 Cu\n0.118161 0.942075 0.312714 Cu\n0.381823 0.441956 0.187310 Cu\n0.881768 0.058032 0.687261 Cu\n0.141495 0.250904 0.937232 Cu\n0.641720 0.249137 0.437205 Cu\n0.858458 0.749241 0.062875 Cu\n0.358538 0.750970 0.562788 Cu\n0.746055 0.517506 0.904633 H\n0.246228 0.982655 0.404677 H\n0.253920 0.482428 0.095359 H\n0.753839 0.017474 0.595340 H\n0.513931 0.518267 0.906370 H\n0.013877 0.981820 0.406358 H\n0.485972 0.481697 0.093659 H\n0.986031 0.018201 0.593646 H\n0.627134 0.681608 0.720304 H\n0.127135 0.818202 0.220301 H\n0.372997 0.318363 0.279683 H\n0.872859 0.181828 0.779688 H\n0.631901 0.450088 0.719373 H\n0.132041 0.049997 0.219374 H\n0.368070 0.549842 0.280599 H\n0.867946 0.950005 0.780617 H\n0.891239 0.643188 0.971833 H\n0.391470 0.856702 0.471805 H\n0.108652 0.356855 0.028116 H\n0.608610 0.143365 0.528116 H\n0.886613 0.876130 0.970534 H\n0.386884 0.623996 0.470514 H\n0.113188 0.123727 0.029430 H\n0.613153 0.375960 0.529408 H\n0.022430 0.293848 0.846425 H\n0.522715 0.206339 0.346450 H\n0.977308 0.706157 0.153650 H\n0.477439 0.793756 0.653615 H\n0.253962 0.284324 0.843696 H\n0.753686 0.215695 0.343696 H\n0.746276 0.715674 0.156377 H\n0.246255 0.784278 0.656361 H\n0.649337 0.127997 0.021121 H\n0.149390 0.372066 0.521115 H\n0.350622 0.872110 0.978903 H\n0.850611 0.627935 0.478885 H\n0.661897 0.375131 0.019550 H\n0.161862 0.124818 0.519549 H\n0.338070 0.624750 0.980478 H\n0.838119 0.875193 0.480450 H\n0.514212 0.257491 0.982299 H\n0.014241 0.242519 0.482290 H\n0.485772 0.742570 0.017732 H\n0.985744 0.757477 0.517701 H\n0.759606 0.239522 0.977617 H\n0.259589 0.260491 0.477611 H\n0.240464 0.760513 0.022354 H\n0.740414 0.739483 0.522384 H\n0.993278 0.500357 0.770400 H\n0.493318 0.999666 0.270385 H\n0.006631 0.499679 0.229599 H\n0.506690 0.000347 0.729625 H\n0.077669 0.655206 0.729766 H\n0.577633 0.844860 0.229738 H\n0.922399 0.344822 0.270233 H\n0.422356 0.155224 0.770258 H\n0.108103 0.408564 0.725441 H\n0.608102 0.091473 0.225426 H\n0.891881 0.591432 0.274545 H\n0.391883 0.908480 0.774571 H\n0.237199 0.537870 0.764858 H\n0.737163 0.962119 0.264822 H\n0.762887 0.462100 0.235150 H\n0.262869 0.037813 0.735152 H\n0.744406 0.081745 0.896354 H\n0.244391 0.418287 0.396376 H\n0.255605 0.918340 0.103635 H\n0.755637 0.581645 0.603605 H\n0.498428 0.047400 0.896574 H\n0.998503 0.452540 0.396604 H\n0.501515 0.952633 0.103419 H\n0.001487 0.547387 0.603391 H\n0.641062 0.933618 0.858059 H\n0.141091 0.566349 0.358102 H\n0.358900 0.066303 0.141917 H\n0.858932 0.433666 0.641902 H\n0.596932 0.176632 0.854223 H\n0.096964 0.323370 0.354192 H\n0.403040 0.823396 0.145794 H\n0.903003 0.676722 0.645785 H\n0.233445 0.743560 0.852727 H\n0.733435 0.756475 0.352736 H\n0.766598 0.256439 0.147278 H\n0.266486 0.243582 0.647259 H\n0.985135 0.750939 0.853654 H\n0.485137 0.749083 0.353656 H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 O\n0.909159 0.063867 0.762330 O\n0.143307 0.239043 0.010482 O\n0.643447 0.261060 0.510594 O\n0.856964 0.760906 0.989345 O\n0.356699 0.739074 0.489376 O\n0.142523 0.246942 0.862728 O\n0.642587 0.252994 0.362627 O\n0.857430 0.752568 0.137424 O\n0.357456 0.747381 0.637349 O\n0.387290 0.738550 0.812533 F\n0.888019 0.761979 0.312534 F\n0.612884 0.261315 0.187470 F\n0.111791 0.238184 0.687435 F\n0.847840 0.376785 0.811523 F\n0.347133 0.122547 0.311543 F\n0.151837 0.623361 0.188462 F\n0.652859 0.877284 0.688400 F\n0.437735 0.326452 0.809836 F\n0.938458 0.172919 0.309874 F\n0.562537 0.673761 0.190132 F\n0.061897 0.827418 0.690121 F\n0.801271 0.785956 0.817245 F\n0.300689 0.714674 0.317225 F\n0.198498 0.213631 0.182775 F\n0.699119 0.285306 0.682756 F\n0.340932 0.033724 0.937262 F\n0.841966 0.467278 0.437276 F\n0.657875 0.967606 0.062758 F\n0.158351 0.532992 0.562691 F\n0.943167 0.465604 0.937204 F\n0.442214 0.033343 0.437167 F\n0.058205 0.533220 0.062874 F\n0.557669 0.966123 0.562821 F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
"nsites": 168,
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"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.9995897906346656,
"density_atomic": 0.11948098674666409,
"volume": 1406.081457598027,
"volume_molar": 5.04025027242934,
"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -836.2986823600002,
"energy_per_atom": -4.977968347380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -804.74668236,
"band_gap": 0.2171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.01132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.495000Z",
"spacegroup": 14
},
{
"id": "mp-757350",
"created_at": "2022-09-04T14:40:00.001556Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n-3.207625 -3.116422 -3.206711\n3.222314 3.111760 -3.216783\n6.412917 -6.210604 -0.018980\nLi V O F\n6 2 2 10\ndirect\n0.076501 0.917930 0.584603 Li\n0.576505 0.417924 0.084597 Li\n0.041107 0.490577 0.777602 Li\n0.541175 0.990602 0.277608 Li\n0.508582 0.965672 0.775459 Li\n0.008560 0.465611 0.275462 Li\n0.500581 0.501739 0.501405 V\n0.000580 0.001975 0.001271 V\n0.638433 0.374344 0.635320 O\n0.138353 0.874388 0.135246 O\n0.836759 0.161393 0.835850 F\n0.336799 0.661362 0.335871 F\n0.820557 0.183245 0.131219 F\n0.320573 0.683227 0.631225 F\n0.130657 0.868556 0.821716 F\n0.630647 0.368569 0.321721 F\n0.773504 0.824224 0.472476 F\n0.273504 0.324230 0.972464 F\n0.678899 0.727422 0.980222 F\n0.178931 0.227433 0.480243 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.365935411722164,
"density_atomic": 0.07796188706352591,
"volume": 256.535606734395,
"volume_molar": 7.724467668532653,
"formula_full": "Li6 V2 O2 F10",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
"energy": -117.96854059,
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"updated_at": "2021-11-28T01:34:51.373000Z",
"spacegroup": 44
},
{
"id": "mp-540431",
"created_at": "2022-09-04T14:40:00.003917Z",
"structure_string": "Li2 Fe5 P4 O16\n1.0\n-0.010562 0.006723 5.329670\n7.965129 -0.140671 -1.596207\n-2.970030 7.760978 -0.209044\nLi Fe P O\n2 5 4 16\ndirect\n0.345399 0.927722 0.730907 Li\n0.654708 0.072265 0.269125 Li\n0.364343 0.591016 0.335551 Fe\n0.635678 0.409005 0.664461 Fe\n0.000006 0.999980 0.999968 Fe\n0.904533 0.747140 0.215670 Fe\n0.095437 0.252855 0.784301 Fe\n0.867290 0.788345 0.572628 P\n0.132731 0.211662 0.427372 P\n0.628134 0.298315 0.019376 P\n0.371836 0.701683 0.980635 P\n0.128335 0.759161 0.501279 O\n0.871739 0.240884 0.498785 O\n0.076831 0.032339 0.263386 O\n0.923067 0.967651 0.736618 O\n0.231598 0.672739 0.136764 O\n0.768391 0.327260 0.863255 O\n0.719845 0.633779 0.619467 O\n0.280144 0.366187 0.380470 O\n0.655215 0.806842 0.055483 O\n0.344771 0.193147 0.944493 O\n0.690981 0.812456 0.431931 O\n0.309066 0.187553 0.568047 O\n0.643423 0.484970 0.162700 O\n0.356545 0.515035 0.837290 O\n0.240420 0.820126 0.912075 O\n0.759535 0.179882 0.087962 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.415952367599173,
"density_atomic": 0.08253084317591859,
"volume": 327.1504199036009,
"volume_molar": 7.296836586491074,
"formula_full": "Li2 Fe5 P4 O16",
"formula_reduced": "Li2Fe5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -210.52744313,
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"updated_at": "2021-11-28T01:34:55.563000Z",
"spacegroup": 2
},
{
"id": "mp-769526",
"created_at": "2022-09-04T14:40:00.006036Z",
"structure_string": "Li7 Mg1 Ni7 O16\n1.0\n5.734768 4.952676 0.000000\n-5.734768 4.952676 0.000000\n0.000000 1.668261 4.709439\nLi Mg Ni O\n7 1 7 16\ndirect\n0.502620 0.002326 0.500980 Li\n0.239846 0.243520 0.527512 Li\n0.880702 0.119298 0.500000 Li\n0.997674 0.497380 0.499020 Li\n0.621833 0.378167 0.500000 Li\n0.379164 0.620836 0.500000 Li\n0.756480 0.760154 0.472488 Li\n0.117851 0.882149 0.500000 Mg\n0.368645 0.123602 0.000985 Ni\n0.748897 0.251103 0.000000 Ni\n0.121518 0.369690 0.997983 Ni\n0.501119 0.498881 0.000000 Ni\n0.876398 0.631355 0.999015 Ni\n0.249671 0.750329 0.000000 Ni\n0.630310 0.878482 0.002017 Ni\n0.732515 0.014602 0.226752 O\n0.150048 0.134942 0.249801 O\n0.619628 0.126597 0.786661 O\n0.516274 0.262086 0.218223 O\n0.255831 0.505782 0.208926 O\n0.362769 0.364533 0.765204 O\n0.873403 0.380372 0.213339 O\n0.985398 0.267485 0.773248 O\n0.635467 0.637231 0.234796 O\n0.127452 0.636286 0.773806 O\n0.023137 0.735551 0.239082 O\n0.737914 0.483726 0.781777 O\n0.363714 0.872548 0.226194 O\n0.494218 0.744169 0.791074 O\n0.264449 0.976863 0.760918 O\n0.865058 0.849952 0.750199 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.591673793698077,
"density_atomic": 0.11587953698838516,
"volume": 267.519191098487,
"volume_molar": 5.196897499343317,
"formula_full": "Li7 Mg1 Ni7 O16",
"formula_reduced": "Li7MgNi7O16",
"formula_anonymous": "AB7C7D16",
"energy": -180.89580215,
"energy_per_atom": -5.835348456451613,
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"energy_uncorrected": -152.11680215,
"band_gap": 0.1010999999999997,
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"is_magnetic": true,
"total_magnetization": 4.9945298,
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"updated_at": "2021-11-28T01:34:46.980000Z",
"spacegroup": 5
},
{
"id": "mp-1266086",
"created_at": "2022-09-04T14:40:00.007938Z",
"structure_string": "Cs4 Al4 H96 S8 O80\n1.0\n13.190421 0.052482 0.052482\n0.052482 13.190421 0.052482\n0.052482 0.052482 13.190421\nCs Al H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333228 0.118698 0.263640 H\n0.667570 0.619847 0.249417 H\n0.169238 0.878818 0.754704 H\n0.830470 0.377584 0.749195 H\n0.263640 0.333228 0.118698 H\n0.249417 0.667570 0.619847 H\n0.754704 0.169238 0.878818 H\n0.749195 0.830470 0.377584 H\n0.118698 0.263640 0.333228 H\n0.619847 0.249417 0.667570 H\n0.878818 0.754704 0.169238 H\n0.377584 0.749195 0.830470 H\n0.666772 0.881302 0.736360 H\n0.332430 0.380153 0.750583 H\n0.830762 0.121182 0.245296 H\n0.169530 0.622416 0.250805 H\n0.736360 0.666772 0.881302 H\n0.750583 0.332430 0.380153 H\n0.245296 0.830762 0.121182 H\n0.250805 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"structure_string": "V12 O28 F4\n1.0\n3.613975 0.000000 0.000000\n0.000000 9.962651 0.000000\n0.000000 0.000000 15.066365\nV O F\n12 28 4\ndirect\n0.945983 0.250000 0.547855 V\n0.995410 0.557553 0.664833 V\n0.995410 0.942447 0.664833 V\n0.495410 0.057553 0.835167 V\n0.495410 0.442447 0.835167 V\n0.445983 0.750000 0.952145 V\n0.554017 0.250000 0.047855 V\n0.504590 0.557553 0.164833 V\n0.504590 0.942447 0.164833 V\n0.004590 0.057553 0.335167 V\n0.004590 0.442447 0.335167 V\n0.054017 0.750000 0.452145 V\n0.487795 0.250000 0.527544 O\n0.001294 0.624086 0.564327 O\n0.001294 0.875914 0.564327 O\n0.990217 0.114906 0.622716 O\n0.990217 0.385094 0.622716 O\n0.495207 0.951445 0.699604 O\n0.495207 0.548555 0.699604 O\n0.995207 0.048555 0.800396 O\n0.995207 0.451445 0.800396 O\n0.490217 0.614906 0.877284 O\n0.490217 0.885094 0.877284 O\n0.501294 0.124086 0.935673 O\n0.501294 0.375914 0.935673 O\n0.987795 0.750000 0.972456 O\n0.012205 0.250000 0.027544 O\n0.498706 0.624086 0.064327 O\n0.498706 0.875914 0.064327 O\n0.509783 0.114906 0.122716 O\n0.509783 0.385094 0.122716 O\n0.004793 0.548555 0.199604 O\n0.004793 0.951445 0.199604 O\n0.504793 0.048555 0.300396 O\n0.504793 0.451445 0.300396 O\n0.009783 0.614906 0.377284 O\n0.009783 0.885094 0.377284 O\n0.998706 0.124086 0.435673 O\n0.998706 0.375914 0.435673 O\n0.512205 0.750000 0.472456 O\n0.994716 0.750000 0.717312 F\n0.494716 0.250000 0.782688 F\n0.505284 0.750000 0.217312 F\n0.005284 0.250000 0.282688 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.475214013371237,
"density_atomic": 0.08111181717063919,
"volume": 542.4610313862762,
"volume_molar": 7.424492472324849,
"formula_full": "V12 O28 F4",
"formula_reduced": "V3O7F",
"formula_anonymous": "AB3C7",
"energy": -356.46491803,
"energy_per_atom": -8.101475409772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.98091803,
"band_gap": 1.0649000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.525000Z",
"spacegroup": 62
}
]
}