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{
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{
"id": "mp-37737",
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{
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"structure_string": "Ni3 Se3\n1.0\n3.093760 -5.000674 0.000000\n3.093760 5.000674 0.000000\n-4.989203 0.000000 3.112225\nNi Se\n3 3\ndirect\n0.263523 0.007586 0.007586 Ni\n0.007586 0.007586 0.263523 Ni\n0.007586 0.263523 0.007586 Ni\n0.384575 0.724365 0.724365 Se\n0.724365 0.724365 0.384575 Se\n0.724365 0.384575 0.724365 Se\n",
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{
"id": "mp-1244866",
"created_at": "2022-09-04T14:47:30.313137Z",
"structure_string": "Ga50 N50\n1.0\n10.718543 -0.213911 -0.209146\n-0.205362 11.369992 0.216450\n-0.183499 0.203680 12.679872\nGa N\n50 50\ndirect\n0.785792 0.821689 0.438372 Ga\n0.292658 0.298009 0.406726 Ga\n0.042690 0.344292 0.828990 Ga\n0.648857 0.529597 0.308525 Ga\n0.442632 0.299055 0.208579 Ga\n0.733435 0.719406 0.655643 Ga\n0.721303 0.789896 0.862507 Ga\n0.976966 0.684696 0.449826 Ga\n0.628567 0.201674 0.132884 Ga\n0.062138 0.474766 0.997898 Ga\n0.895096 0.724425 0.019328 Ga\n0.071328 0.969399 0.099856 Ga\n0.523870 0.541130 0.607386 Ga\n0.798476 0.223551 0.918744 Ga\n0.096567 0.494176 0.409417 Ga\n0.393779 0.685196 0.727844 Ga\n0.748874 0.080862 0.310625 Ga\n0.750675 0.450344 0.064935 Ga\n0.939578 0.563546 0.189516 Ga\n0.952241 0.973569 0.881247 Ga\n0.957383 0.974702 0.514813 Ga\n0.321427 0.535924 0.078010 Ga\n0.883745 0.351921 0.290058 Ga\n0.398687 0.674714 0.246825 Ga\n0.200243 0.610409 0.596240 Ga\n0.459825 0.144831 0.378531 Ga\n0.186148 0.106827 0.298834 Ga\n0.342366 0.580903 0.420556 Ga\n0.953294 0.765566 0.710609 Ga\n0.849053 0.162166 0.674680 Ga\n0.168675 0.388031 0.178187 Ga\n0.479064 0.757194 0.493508 Ga\n0.170448 0.899215 0.935142 Ga\n0.201906 0.683528 0.857035 Ga\n0.507506 0.917282 0.340154 Ga\n0.182937 0.148654 0.943008 Ga\n0.685954 0.001770 0.550740 Ga\n0.556064 0.569229 0.074772 Ga\n0.193606 0.840136 0.521254 Ga\n0.957277 0.833921 0.277558 Ga\n0.756592 0.973065 0.037549 Ga\n0.662359 0.804797 0.182838 Ga\n0.046090 0.174776 0.437034 Ga\n0.133892 0.388242 0.629651 Ga\n0.360968 0.964080 0.147260 Ga\n0.156228 0.746702 0.095753 Ga\n0.843003 0.303865 0.512759 Ga\n0.227108 0.869681 0.323298 Ga\n0.781861 0.542429 0.478252 Ga\n0.834384 0.438475 0.690544 Ga\n0.496270 0.414424 0.317844 N\n0.027608 0.616684 0.780937 N\n0.555538 0.329006 0.552797 N\n0.138271 0.332720 0.482490 N\n0.069595 0.728335 0.581821 N\n0.185738 0.613471 0.000161 N\n0.039515 0.446293 0.267797 N\n0.709659 0.546599 0.626412 N\n0.445672 0.006223 0.608618 N\n0.585060 0.454324 0.832578 N\n0.780650 0.467488 0.222741 N\n0.575043 0.655856 0.211558 N\n0.554738 0.025095 0.812533 N\n0.738044 0.805046 0.041614 N\n0.417792 0.842315 0.964888 N\n0.485743 0.066907 0.861642 N\n0.623027 0.031517 0.116358 N\n0.936626 0.019659 0.729584 N\n0.262941 0.266845 0.246437 N\n0.903687 0.544691 0.032760 N\n0.353772 0.303437 0.937331 N\n0.326565 0.397417 0.919867 N\n0.401672 0.257810 0.705592 N\n0.988804 0.725559 0.161751 N\n0.225400 0.077491 0.749644 N\n0.295768 0.801350 0.191772 N\n0.647697 0.814608 0.542725 N\n0.607360 0.047915 0.405600 N\n0.169199 0.101983 0.676425 N\n0.992591 0.161153 0.083088 N\n0.963603 0.938728 0.667019 N\n0.907783 0.801246 0.875670 N\n0.369814 0.043196 0.555281 N\n0.871469 0.217044 0.380274 N\n0.347230 0.018442 0.298515 N\n0.086112 0.961237 0.251886 N\n0.591307 0.356330 0.832250 N\n0.986536 0.218032 0.154757 N\n0.982852 0.516205 0.775309 N\n0.814870 0.061229 0.925281 N\n0.779979 0.883226 0.288961 N\n0.412104 0.430656 0.386309 N\n0.635565 0.299735 0.504376 N\n0.242229 0.029635 0.044529 N\n0.727967 0.288859 0.033621 N\n0.338703 0.763761 0.594277 N\n0.472615 0.764983 0.941880 N\n0.545511 0.943872 0.159833 N\n0.341336 0.330371 0.674448 N\n0.860838 0.290267 0.786798 N\n",
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"elements": [
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"chemical_system": "Ga-N",
"density": 4.50292989054997,
"density_atomic": 0.06477337824612882,
"volume": 1543.8441333106862,
"volume_molar": 9.297246682297157,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -568.0696054,
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"updated_at": "2021-11-28T01:38:13.781000Z",
"spacegroup": 1
},
{
"id": "mp-1211659",
"created_at": "2022-09-04T14:47:30.060239Z",
"structure_string": "K6 Lu2 B4 O12\n1.0\n5.514164 0.000000 0.000000\n0.000000 6.783792 0.000000\n0.000000 0.000000 9.330344\nK Lu B O\n6 2 4 12\ndirect\n0.000000 0.267364 0.667699 K\n0.000000 0.732636 0.332301 K\n0.500000 0.232636 0.167699 K\n0.500000 0.767364 0.832301 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.263980 0.334021 B\n0.000000 0.736020 0.665979 B\n0.500000 0.236020 0.834021 B\n0.500000 0.763980 0.165979 B\n0.218803 0.302534 0.403996 O\n0.781197 0.697466 0.596004 O\n0.218803 0.697466 0.596004 O\n0.281197 0.197466 0.903996 O\n0.781197 0.302534 0.403996 O\n0.718803 0.802534 0.096004 O\n0.281197 0.802534 0.096004 O\n0.718803 0.197466 0.903996 O\n0.000000 0.189526 0.194407 O\n0.000000 0.810474 0.805593 O\n0.500000 0.310474 0.694407 O\n0.500000 0.689526 0.305593 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "K6 Lu2 B4 O12",
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"spacegroup": 58
},
{
"id": "mp-760399",
"created_at": "2022-09-04T14:47:30.064112Z",
"structure_string": "Li1 Co3 O1 F5\n1.0\n5.233971 -0.016974 0.034200\n-2.594181 1.593820 4.725635\n2.630940 -4.596444 -0.035019\nLi Co O F\n1 3 1 5\ndirect\n0.153005 0.436134 0.163739 Li\n0.367382 0.035969 0.337833 Co\n0.646332 0.938420 0.625175 Co\n0.834244 0.572599 0.879205 Co\n0.554889 0.761506 0.253946 O\n0.065249 0.246413 0.452718 F\n0.253200 0.766954 0.936412 F\n0.755864 0.247359 0.038967 F\n0.435777 0.259152 0.757232 F\n0.934057 0.735495 0.554772 F\n",
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"formula_full": "Li1 Co3 O1 F5",
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{
"id": "mp-1227198",
"created_at": "2022-09-04T14:47:30.077069Z",
"structure_string": "Ca2 La2 Ga2 Cu2 O10\n1.0\n8.072710 3.863238 0.000000\n-8.072710 3.863238 0.000000\n0.000000 3.656549 3.846437\nCa La Ga Cu O\n2 2 2 2 10\ndirect\n0.863480 0.583259 0.035339 Ca\n0.583259 0.863480 0.035339 Ca\n0.127490 0.421737 0.978906 La\n0.421737 0.127490 0.978906 La\n0.812524 0.812524 0.482967 Ga\n0.186184 0.186184 0.601899 Ga\n0.999470 0.500611 0.499161 Cu\n0.500611 0.999470 0.499161 Cu\n0.779147 0.579762 0.532784 O\n0.226182 0.425795 0.390464 O\n0.425795 0.226182 0.390464 O\n0.579762 0.779147 0.532784 O\n0.760634 0.240552 0.997900 O\n0.236228 0.755434 0.506781 O\n0.755434 0.236228 0.506781 O\n0.240552 0.760634 0.997900 O\n0.130744 0.130744 0.020976 O\n0.870769 0.870769 0.781489 O\n",
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"formula_full": "Ca2 La2 Ga2 Cu2 O10",
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{
"id": "mp-1029274",
"created_at": "2022-09-04T14:47:30.079308Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653180 -2.863393 0.000000\n1.653180 2.863393 0.000000\n0.000000 0.000000 37.629799\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.043114 Te\n0.333333 0.666667 0.144626 Te\n0.000000 0.000000 0.093861 Mo\n0.000000 0.000000 0.469655 Mo\n0.333333 0.666667 0.281860 W\n0.333333 0.666667 0.657541 W\n0.000000 0.000000 0.326669 Se\n0.000000 0.000000 0.237016 Se\n0.000000 0.000000 0.698295 S\n0.333333 0.666667 0.429011 S\n0.333333 0.666667 0.510334 S\n0.000000 0.000000 0.616767 S\n",
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"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
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{
"id": "mp-1212435",
"created_at": "2022-09-04T14:47:30.096814Z",
"structure_string": "Hf4 Fe4 Sb4\n1.0\n4.241510 0.000000 0.000000\n0.000000 6.766708 0.000000\n0.000000 0.000000 7.378169\nHf Fe Sb\n4 4 4\ndirect\n0.250000 0.503914 0.205491 Hf\n0.750000 0.496086 0.794509 Hf\n0.750000 0.996086 0.705491 Hf\n0.250000 0.003914 0.294509 Hf\n0.250000 0.644286 0.562268 Fe\n0.750000 0.355714 0.437732 Fe\n0.750000 0.855714 0.062268 Fe\n0.250000 0.144286 0.937732 Fe\n0.250000 0.770432 0.891147 Sb\n0.750000 0.229568 0.108853 Sb\n0.750000 0.729568 0.391147 Sb\n0.250000 0.270432 0.608853 Sb\n",
"nsites": 12,
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{
"id": "mp-26361",
"created_at": "2022-09-04T14:47:30.109688Z",
"structure_string": "Li2 Co2 P8 O24\n1.0\n4.184078 5.968206 0.000000\n-4.184078 5.968206 0.000000\n0.000000 4.508308 8.673153\nLi Co P O\n2 2 8 24\ndirect\n0.044358 0.955642 0.750000 Li\n0.955642 0.044358 0.250000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.696320 0.684065 0.303067 P\n0.740992 0.268335 0.528307 P\n0.268335 0.740992 0.028307 P\n0.303680 0.315935 0.696933 P\n0.315935 0.303680 0.196933 P\n0.731665 0.259008 0.971693 P\n0.684065 0.696320 0.803067 P\n0.259008 0.731665 0.471693 P\n0.316335 0.807503 0.572877 O\n0.873737 0.702071 0.829989 O\n0.812647 0.658321 0.145285 O\n0.505727 0.221011 0.067900 O\n0.319778 0.534233 0.165467 O\n0.341679 0.187353 0.354715 O\n0.683665 0.192497 0.427123 O\n0.465767 0.680222 0.334533 O\n0.297929 0.126263 0.670011 O\n0.534233 0.319778 0.665467 O\n0.778989 0.494273 0.432100 O\n0.911763 0.149871 0.593024 O\n0.850129 0.088237 0.906976 O\n0.126263 0.297929 0.170011 O\n0.702071 0.873737 0.329989 O\n0.192497 0.683665 0.927123 O\n0.221011 0.505727 0.567900 O\n0.680222 0.465767 0.834533 O\n0.088237 0.850129 0.406976 O\n0.149871 0.911763 0.093024 O\n0.187353 0.341679 0.854715 O\n0.494273 0.778989 0.932100 O\n0.807503 0.316335 0.072877 O\n0.658321 0.812647 0.645285 O\n",
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"formula_full": "Li2 Co2 P8 O24",
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{
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{
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{
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"structure_string": "V8 Co8 Pb4 O32\n1.0\n0.000000 0.000000 -8.588503\n-6.280598 6.280598 -4.294252\n6.280598 6.280598 -4.294252\nV Co Pb O\n8 8 4 32\ndirect\n0.960779 0.317946 0.158534 V\n0.937260 0.841466 0.682054 V\n0.528725 0.658534 0.182054 V\n0.028725 0.182054 0.658534 V\n0.437260 0.682054 0.841466 V\n0.460779 0.158534 0.317946 V\n0.369313 0.341466 0.817946 V\n0.869313 0.817946 0.341466 V\n0.894546 0.502728 0.838614 Co\n0.735888 0.161386 0.497272 Co\n0.647274 0.338614 0.997272 Co\n0.147274 0.997272 0.338614 Co\n0.235888 0.497272 0.161386 Co\n0.394546 0.838614 0.502728 Co\n0.983160 0.661386 0.002728 Co\n0.483160 0.002728 0.661386 Co\n0.733239 0.500000 0.500000 Pb\n0.233239 0.500000 0.500000 Pb\n0.483239 0.000000 0.000000 Pb\n0.983239 0.000000 0.000000 Pb\n0.945548 0.846454 0.856286 O\n0.148288 0.143714 0.153546 O\n0.042002 0.356286 0.653546 O\n0.542002 0.653546 0.356286 O\n0.648288 0.153546 0.143714 O\n0.445548 0.856286 0.846454 O\n0.051833 0.643714 0.346454 O\n0.551833 0.346454 0.643714 O\n0.650716 0.833607 0.487374 O\n0.471698 0.512626 0.166393 O\n0.734324 0.987374 0.666393 O\n0.234324 0.666393 0.987374 O\n0.971698 0.166393 0.512626 O\n0.150716 0.487374 0.833607 O\n0.388090 0.012626 0.333607 O\n0.888090 0.333607 0.012626 O\n0.234681 0.025797 0.657200 O\n0.417677 0.342800 0.974203 O\n0.510477 0.157200 0.474203 O\n0.010477 0.474203 0.157200 O\n0.917677 0.974203 0.342800 O\n0.734681 0.657200 0.025797 O\n0.141881 0.842800 0.525797 O\n0.641881 0.525797 0.842800 O\n0.925376 0.671022 0.678507 O\n0.774905 0.321493 0.328978 O\n0.846398 0.178507 0.828978 O\n0.346398 0.828978 0.178507 O\n0.274905 0.328978 0.321493 O\n0.425376 0.678507 0.671022 O\n0.853883 0.821493 0.171022 O\n0.353883 0.171022 0.821493 O\n",
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}