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{
"id": "mp-753397",
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"structure_string": "Ga4 Cu2 O8\n1.0\n0.000000 4.212268 4.212268\n4.212268 0.000000 4.212268\n4.212268 4.212268 0.000000\nGa Cu O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Ga\n0.125000 0.625000 0.625000 Ga\n0.625000 0.625000 0.125000 Ga\n0.625000 0.125000 0.625000 Ga\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.386335 0.840994 0.386335 O\n0.386335 0.386335 0.840994 O\n0.863665 0.863665 0.409006 O\n0.863665 0.409006 0.863665 O\n0.409006 0.863665 0.863665 O\n0.863665 0.863665 0.863665 O\n0.840994 0.386335 0.386335 O\n0.386335 0.386335 0.386335 O\n",
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{
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"structure_string": "Mg2 Cu2 As2\n1.0\n3.999856 0.000000 0.000000\n0.000000 3.999856 0.000000\n0.000000 0.000000 6.309001\nMg Cu As\n2 2 2\ndirect\n0.000000 0.500000 0.319718 Mg\n0.500000 0.000000 0.680282 Mg\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.745296 As\n0.500000 0.000000 0.254704 As\n",
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},
{
"id": "mp-997017",
"created_at": "2022-09-04T14:40:30.666432Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n2.241839 6.917021 0.000000\n-2.241839 6.917021 0.000000\n0.000000 0.666489 5.227082\nAg Cl O\n2 2 4\ndirect\n0.301150 0.301150 0.733760 Ag\n0.698850 0.698850 0.266240 Ag\n0.689933 0.689933 0.768868 Cl\n0.310067 0.310067 0.231132 Cl\n0.100558 0.823417 0.692322 O\n0.899442 0.176583 0.307678 O\n0.176583 0.899442 0.307678 O\n0.823417 0.100558 0.692322 O\n",
"nsites": 8,
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],
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"volume": 162.11112627766548,
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"formula_full": "Ag2 Cl2 O4",
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"spacegroup": 12
},
{
"id": "mp-1104569",
"created_at": "2022-09-04T14:40:30.675427Z",
"structure_string": "Yb2 Ga4 S8\n1.0\n3.021038 -5.026626 0.000000\n3.021038 5.026626 0.000000\n0.000000 0.000000 10.091376\nYb Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.769040 0.235425 0.500000 Ga\n0.230960 0.764575 0.500000 Ga\n0.764575 0.230960 0.000000 Ga\n0.235425 0.769040 0.000000 Ga\n0.352931 0.195806 0.500000 S\n0.647069 0.804194 0.500000 S\n0.804194 0.647069 0.000000 S\n0.195806 0.352931 0.000000 S\n0.500000 0.000000 0.826927 S\n0.000000 0.500000 0.673073 S\n0.500000 0.000000 0.173073 S\n0.000000 0.500000 0.326927 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.775890133805678,
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"volume": 306.4877670728521,
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"formula_full": "Yb2 Ga4 S8",
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"energy": -68.13890055,
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{
"id": "mp-1229226",
"created_at": "2022-09-04T14:40:30.678524Z",
"structure_string": "Al8 Cu4 Si8 O32 F4\n1.0\n4.883345 0.000000 0.014780\n0.000000 8.998192 0.000000\n0.043541 0.000000 14.103271\nAl Cu Si O F\n8 4 8 32 4\ndirect\n0.399701 0.367114 0.546835 Al\n0.100299 0.867114 0.953165 Al\n0.600103 0.632577 0.047896 Al\n0.899897 0.132577 0.452104 Al\n0.600299 0.632886 0.453165 Al\n0.899701 0.132886 0.046835 Al\n0.399897 0.367423 0.952104 Al\n0.100103 0.867423 0.547896 Al\n0.357411 0.352971 0.749451 Cu\n0.142589 0.852971 0.750549 Cu\n0.642589 0.647029 0.250549 Cu\n0.857411 0.147029 0.249451 Cu\n0.594483 0.059266 0.645256 Si\n0.905517 0.559266 0.854744 Si\n0.408923 0.939189 0.147060 Si\n0.091077 0.439189 0.352940 Si\n0.405517 0.940734 0.354744 Si\n0.094483 0.440734 0.145256 Si\n0.591077 0.060811 0.852940 Si\n0.908923 0.560811 0.647060 Si\n0.806560 0.008967 0.560467 O\n0.693440 0.508967 0.939533 O\n0.198861 0.982060 0.060525 O\n0.301139 0.482060 0.439475 O\n0.193440 0.991033 0.439533 O\n0.306560 0.491033 0.060467 O\n0.801139 0.017940 0.939475 O\n0.698861 0.517940 0.560525 O\n0.197224 0.466706 0.854474 O\n0.302776 0.966706 0.645526 O\n0.803792 0.536562 0.356137 O\n0.696208 0.036562 0.143863 O\n0.802776 0.533294 0.145526 O\n0.697224 0.033294 0.354474 O\n0.196208 0.463438 0.643863 O\n0.303792 0.963438 0.856137 O\n0.738215 0.024552 0.749424 O\n0.761785 0.524552 0.750576 O\n0.261785 0.975448 0.250576 O\n0.238215 0.475448 0.249424 O\n0.530685 0.242499 0.646594 O\n0.969315 0.742499 0.853406 O\n0.479298 0.758652 0.148640 O\n0.020702 0.258652 0.351360 O\n0.469315 0.757501 0.353406 O\n0.030685 0.257501 0.146594 O\n0.520702 0.241348 0.851360 O\n0.979298 0.741348 0.648640 O\n0.604947 0.244730 0.477940 O\n0.895053 0.744730 0.022060 O\n0.395053 0.755270 0.522060 O\n0.104947 0.255270 0.977940 O\n0.398388 0.745686 0.966337 F\n0.101612 0.245686 0.533663 F\n0.601612 0.254314 0.033663 F\n0.898388 0.754314 0.466337 F\n",
"nsites": 56,
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"elements": [
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"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.437034953086676,
"density_atomic": 0.09036485804574687,
"volume": 619.709931615786,
"volume_molar": 6.664250783143282,
"formula_full": "Al8 Cu4 Si8 O32 F4",
"formula_reduced": "Al2CuSi2O8F",
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"energy": -415.61028777,
"energy_per_atom": -7.4216122816071435,
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{
"id": "mp-1196604",
"created_at": "2022-09-04T14:40:30.692422Z",
"structure_string": "Na4 Ce4 P8 H8 C4 O28\n1.0\n15.596726 0.000000 0.000000\n0.000000 6.679570 0.000000\n0.000000 0.032871 6.752541\nNa Ce P H C O\n4 4 8 8 4 28\ndirect\n0.968293 0.142018 0.190739 Na\n0.468293 0.357982 0.809261 Na\n0.031707 0.857982 0.809261 Na\n0.531707 0.642018 0.190739 Na\n0.890483 0.385288 0.693908 Ce\n0.390483 0.114712 0.306092 Ce\n0.109517 0.614712 0.306092 Ce\n0.609517 0.885288 0.693908 Ce\n0.095078 0.368906 0.812720 P\n0.595078 0.131094 0.187280 P\n0.904922 0.631094 0.187280 P\n0.404922 0.868906 0.812720 P\n0.838433 0.889105 0.528238 P\n0.338433 0.610895 0.471762 P\n0.161567 0.110895 0.471762 P\n0.661567 0.389105 0.528238 P\n0.237427 0.325888 0.687870 H\n0.737427 0.174112 0.312130 H\n0.762573 0.674112 0.312130 H\n0.262573 0.825888 0.687870 H\n0.202260 0.112943 0.822026 H\n0.702260 0.387057 0.177974 H\n0.797740 0.887057 0.177974 H\n0.297740 0.612943 0.822026 H\n0.182585 0.225775 0.711691 C\n0.682585 0.274225 0.288309 C\n0.817415 0.774225 0.288309 C\n0.317415 0.725775 0.711691 C\n0.893616 0.744300 0.650082 O\n0.393616 0.755700 0.349918 O\n0.106384 0.255700 0.349918 O\n0.606384 0.244300 0.650082 O\n0.021293 0.222705 0.860230 O\n0.521293 0.277295 0.139770 O\n0.978707 0.777295 0.139770 O\n0.478707 0.722705 0.860230 O\n0.886741 0.089555 0.496933 O\n0.386741 0.410445 0.503067 O\n0.113259 0.910445 0.503067 O\n0.613259 0.589555 0.496933 O\n0.061617 0.526562 0.663352 O\n0.561617 0.973438 0.336648 O\n0.938383 0.473438 0.336648 O\n0.438383 0.026562 0.663352 O\n0.748078 0.927923 0.612030 O\n0.248078 0.572077 0.387970 O\n0.251922 0.072077 0.387970 O\n0.751922 0.427923 0.612030 O\n0.128359 0.475342 0.000614 O\n0.628359 0.024658 0.999386 O\n0.871641 0.524658 0.999386 O\n0.371641 0.975342 0.000614 O\n0.847607 0.180736 0.915932 O\n0.347607 0.319264 0.084068 O\n0.152393 0.819264 0.084068 O\n0.652393 0.680736 0.915932 O\n",
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"formula_full": "Na4 Ce4 P8 H8 C4 O28",
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{
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"structure_string": "Ta1 Ge1 Rh1\n1.0\n0.000000 3.048545 3.048545\n3.048545 0.000000 3.048545\n3.048545 3.048545 0.000000\nTa Ge Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Sc1 Ag1 Pd2\n1.0\n-4.887019 5.576805 7.882554\n4.887019 -5.576805 7.882554\n4.887019 5.576805 -7.882554\nSc Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ag\n0.000000 0.226435 0.226435 Pd\n0.000000 0.773565 0.773565 Pd\n",
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{
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"structure_string": "Ga4 P6 N6 O24\n1.0\n4.980744 7.434514 0.000000\n-4.980744 7.434514 0.000000\n0.000000 2.736389 8.479263\nGa P N O\n4 6 6 24\ndirect\n0.584930 0.721138 0.435727 Ga\n0.278862 0.415070 0.064273 Ga\n0.415070 0.278862 0.564273 Ga\n0.721138 0.584930 0.935727 Ga\n0.480839 0.519161 0.750000 P\n0.519161 0.480839 0.250000 P\n0.910312 0.614423 0.197245 P\n0.385577 0.089688 0.302755 P\n0.089688 0.385577 0.802755 P\n0.614423 0.910312 0.697245 P\n0.123429 0.876571 0.250000 N\n0.876571 0.123429 0.750000 N\n0.083784 0.754961 0.264903 N\n0.245039 0.916216 0.235097 N\n0.916216 0.245039 0.735097 N\n0.754961 0.083784 0.764903 N\n0.069923 0.470027 0.196422 O\n0.529973 0.930077 0.303578 O\n0.930077 0.529973 0.803578 O\n0.470027 0.069923 0.696422 O\n0.827913 0.679272 0.055595 O\n0.320728 0.172087 0.444405 O\n0.172087 0.320728 0.944405 O\n0.679272 0.827913 0.555595 O\n0.451597 0.682608 0.628520 O\n0.317392 0.548403 0.871480 O\n0.548403 0.317392 0.371480 O\n0.682608 0.451597 0.128520 O\n0.628198 0.482450 0.830445 O\n0.517550 0.371802 0.669555 O\n0.371802 0.517550 0.169555 O\n0.482450 0.628198 0.330445 O\n0.804754 0.600211 0.360505 O\n0.399789 0.195246 0.139495 O\n0.195246 0.399789 0.639495 O\n0.600211 0.804754 0.860505 O\n0.972633 0.782957 0.176022 O\n0.217043 0.027367 0.323978 O\n0.027367 0.217043 0.823978 O\n0.782957 0.972633 0.676022 O\n",
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{
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"structure_string": "Hf10 Ni1 Sb5\n1.0\n0.000000 0.000000 5.564390\n-5.500003 5.500003 2.782195\n-5.500003 -5.500003 -2.782195\nHf Ni Sb\n10 1 5\ndirect\n0.932556 0.858634 0.708530 Hf\n0.082659 0.141366 0.291470 Hf\n0.417341 0.291470 0.141366 Hf\n0.567444 0.708530 0.858634 Hf\n0.224026 0.708530 0.141366 Hf\n0.791189 0.291470 0.858634 Hf\n0.275974 0.141366 0.708530 Hf\n0.708811 0.858634 0.291470 Hf\n0.250000 0.500000 0.500000 Hf\n0.750000 0.500000 0.500000 Hf\n0.250000 0.000000 0.000000 Ni\n0.335109 0.829782 0.500000 Sb\n0.664891 0.170218 0.500000 Sb\n0.835109 0.500000 0.170218 Sb\n0.164891 0.500000 0.829782 Sb\n0.750000 0.000000 0.000000 Sb\n",
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],
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"formula_full": "Hf10 Ni1 Sb5",
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"updated_at": "2021-11-28T01:34:47.839000Z",
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},
{
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"structure_string": "Li2 Cr2 P8 O24\n1.0\n7.024237 4.722166 0.000000\n-7.024237 4.722166 0.000000\n0.000000 1.881210 7.462021\nLi Cr P O\n2 2 8 24\ndirect\n0.178927 0.485730 0.228314 Li\n0.485730 0.178927 0.728314 Li\n0.869378 0.125840 0.262659 Cr\n0.125840 0.869378 0.762659 Cr\n0.758169 0.421418 0.350071 P\n0.582447 0.232140 0.108114 P\n0.797781 0.956309 0.684373 P\n0.421418 0.758169 0.850071 P\n0.232140 0.582447 0.608114 P\n0.210622 0.057286 0.342777 P\n0.057286 0.210622 0.842777 P\n0.956309 0.797781 0.184373 P\n0.623525 0.339263 0.515724 O\n0.743001 0.004353 0.513917 O\n0.129270 0.885335 0.262152 O\n0.361221 0.908066 0.816966 O\n0.004353 0.743001 0.013917 O\n0.627904 0.848082 0.837528 O\n0.101450 0.644664 0.698394 O\n0.854763 0.910522 0.181685 O\n0.910522 0.854763 0.681685 O\n0.413354 0.672909 0.673367 O\n0.339263 0.623525 0.015724 O\n0.266861 0.596032 0.412549 O\n0.175709 0.379553 0.698628 O\n0.848082 0.627904 0.337528 O\n0.644664 0.101450 0.198394 O\n0.672909 0.413354 0.173367 O\n0.007802 0.259332 0.017057 O\n0.092909 0.155440 0.343386 O\n0.596032 0.266861 0.912549 O\n0.155440 0.092909 0.843386 O\n0.908066 0.361221 0.316966 O\n0.379553 0.175709 0.198628 O\n0.259332 0.007802 0.517057 O\n0.885335 0.129270 0.762152 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.5146683380104036,
"density_atomic": 0.07272364395180289,
"volume": 495.0246995854437,
"volume_molar": 8.280856723834045,
"formula_full": "Li2 Cr2 P8 O24",
"formula_reduced": "LiCr(PO3)4",
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"updated_at": "2021-11-28T01:34:52.856000Z",
"spacegroup": 9
},
{
"id": "mp-569428",
"created_at": "2022-09-04T14:40:28.051439Z",
"structure_string": "Pr8 Fe56 B4\n1.0\n8.783147 0.000000 0.000000\n0.000000 8.783147 0.000000\n0.000000 0.000000 12.171503\nPr Fe B\n8 56 4\ndirect\n0.231104 0.768896 0.500000 Pr\n0.857615 0.142385 0.000000 Pr\n0.642385 0.642385 0.500000 Pr\n0.142385 0.857615 0.000000 Pr\n0.357615 0.357615 0.500000 Pr\n0.731104 0.731104 0.000000 Pr\n0.268896 0.268896 0.000000 Pr\n0.768896 0.231104 0.500000 Pr\n0.181942 0.818058 0.745672 Fe\n0.139606 0.536957 0.676608 Fe\n0.401846 0.598154 0.293769 Fe\n0.463043 0.860394 0.676608 Fe\n0.963043 0.639606 0.176608 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.885698 Fe\n0.681942 0.681942 0.245672 Fe\n0.536957 0.139606 0.676608 Fe\n0.775369 0.432386 0.872371 Fe\n0.360394 0.036957 0.176608 Fe\n0.901846 0.901846 0.206231 Fe\n0.000000 0.000000 0.614302 Fe\n0.963043 0.639606 0.823392 Fe\n0.818058 0.181942 0.254328 Fe\n0.000000 0.000000 0.385698 Fe\n0.500000 0.500000 0.114302 Fe\n0.139606 0.536957 0.323392 Fe\n0.318058 0.318058 0.245672 Fe\n0.067614 0.275369 0.372371 Fe\n0.536957 0.139606 0.323392 Fe\n0.036957 0.360394 0.823392 Fe\n0.098154 0.098154 0.793769 Fe\n0.724631 0.932386 0.627629 Fe\n0.432386 0.775369 0.127629 Fe\n0.932386 0.724631 0.627629 Fe\n0.932386 0.724631 0.372371 Fe\n0.681942 0.681942 0.754328 Fe\n0.463043 0.860394 0.323392 Fe\n0.639606 0.963043 0.176608 Fe\n0.098154 0.098154 0.206231 Fe\n0.036957 0.360394 0.176608 Fe\n0.224631 0.567614 0.872371 Fe\n0.567614 0.224631 0.127629 Fe\n0.818058 0.181942 0.745672 Fe\n0.860394 0.463043 0.323392 Fe\n0.067614 0.275369 0.627629 Fe\n0.860394 0.463043 0.676608 Fe\n0.318058 0.318058 0.754328 Fe\n0.360394 0.036957 0.823392 Fe\n0.275369 0.067614 0.372371 Fe\n0.901846 0.901846 0.793769 Fe\n0.639606 0.963043 0.823392 Fe\n0.224631 0.567614 0.127629 Fe\n0.275369 0.067614 0.627629 Fe\n0.775369 0.432386 0.127629 Fe\n0.598154 0.401846 0.293769 Fe\n0.000000 0.500000 0.000000 Fe\n0.724631 0.932386 0.372371 Fe\n0.181942 0.818058 0.254328 Fe\n0.401846 0.598154 0.706231 Fe\n0.567614 0.224631 0.872371 Fe\n0.500000 0.000000 0.500000 Fe\n0.598154 0.401846 0.706231 Fe\n0.000000 0.500000 0.500000 Fe\n0.432386 0.775369 0.872371 Fe\n0.876677 0.876677 0.500000 B\n0.123323 0.123323 0.500000 B\n0.623323 0.376677 0.000000 B\n0.376677 0.623323 0.000000 B\n",
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],
"chemical_system": "B-Fe-Pr",
"density": 7.600695465571456,
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"volume": 938.9544257291705,
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"formula_full": "Pr8 Fe56 B4",
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"updated_at": "2021-11-28T01:35:00.667000Z",
"spacegroup": 136
}
]
}