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{
"id": "mp-559127",
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"structure_string": "K2 Zn2 Si8 O19\n1.0\n2.582258 6.992686 0.000000\n-2.582258 6.992686 0.000000\n0.000000 3.724424 12.014336\nK Zn Si O\n2 2 8 19\ndirect\n0.590779 0.655303 0.351303 K\n0.344697 0.409221 0.648697 K\n0.703261 0.695811 0.588695 Zn\n0.304189 0.296739 0.411305 Zn\n0.142006 0.853302 0.167343 Si\n0.922944 0.931061 0.424629 Si\n0.780728 0.471105 0.073277 Si\n0.068939 0.077056 0.575371 Si\n0.612608 0.795363 0.840519 Si\n0.146698 0.857994 0.832657 Si\n0.528895 0.219272 0.926723 Si\n0.204637 0.387392 0.159481 Si\n0.803267 0.546422 0.939575 O\n0.453578 0.196733 0.060425 O\n0.095432 0.877830 0.299107 O\n0.288741 0.222067 0.281078 O\n0.122170 0.904568 0.700893 O\n0.094179 0.905821 0.500000 O\n0.109240 0.676054 0.145446 O\n0.456989 0.698673 0.125941 O\n0.919307 0.161307 0.100613 O\n0.301327 0.543011 0.874059 O\n0.602744 0.231300 0.428428 O\n0.929560 0.488220 0.136561 O\n0.964901 0.672569 0.466482 O\n0.323946 0.890760 0.854554 O\n0.838693 0.080693 0.899387 O\n0.768700 0.397256 0.571572 O\n0.777933 0.711259 0.718922 O\n0.327431 0.035099 0.533518 O\n0.511780 0.070440 0.863439 O\n",
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{
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"structure_string": "Ba2 P4 H8 O16\n1.0\n7.074493 0.000000 0.000000\n-1.863260 7.196735 0.000000\n-1.470511 -1.992738 7.898694\nBa P H O\n2 4 8 16\ndirect\n0.726587 0.757494 0.871666 Ba\n0.273413 0.242506 0.128334 Ba\n0.731223 0.241426 0.886477 P\n0.268777 0.758574 0.113523 P\n0.768179 0.683310 0.413215 P\n0.231821 0.316690 0.586785 P\n0.940416 0.377648 0.678372 H\n0.059584 0.622352 0.321628 H\n0.409204 0.127796 0.751246 H\n0.590796 0.872204 0.248754 H\n0.500000 0.500000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.743060 0.466422 0.113597 H\n0.256940 0.533578 0.886403 H\n0.644086 0.357132 0.029527 O\n0.355914 0.642868 0.970473 O\n0.878369 0.148457 0.965494 O\n0.121631 0.851543 0.034506 O\n0.812015 0.387207 0.789199 O\n0.187985 0.612793 0.210801 O\n0.533673 0.077477 0.785675 O\n0.466327 0.922523 0.214325 O\n0.747996 0.769115 0.259256 O\n0.252004 0.230885 0.740744 O\n0.585833 0.500828 0.385976 O\n0.414167 0.499172 0.614024 O\n0.955408 0.588714 0.398845 O\n0.044592 0.411286 0.601155 O\n0.185144 0.189585 0.411695 O\n0.814856 0.810415 0.588305 O\n",
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"formula_full": "Ba2 P4 H8 O16",
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{
"id": "mp-725923",
"created_at": "2022-09-04T14:40:05.209138Z",
"structure_string": "Ca10 V6 O26\n1.0\n4.963962 -8.597835 0.000000\n4.963962 8.597835 0.000000\n0.000000 0.000000 7.041425\nCa V O\n10 6 26\ndirect\n0.333333 0.666667 0.497658 Ca\n0.666667 0.333333 0.997658 Ca\n0.666667 0.333333 0.502342 Ca\n0.333333 0.666667 0.002342 Ca\n0.755318 0.750921 0.250000 Ca\n0.995604 0.244682 0.250000 Ca\n0.249079 0.004396 0.250000 Ca\n0.244682 0.249079 0.750000 Ca\n0.004396 0.755318 0.750000 Ca\n0.750921 0.995604 0.750000 Ca\n0.970590 0.600109 0.250000 V\n0.629519 0.029410 0.250000 V\n0.399891 0.370481 0.250000 V\n0.029410 0.399891 0.750000 V\n0.370481 0.970590 0.750000 V\n0.600109 0.629519 0.750000 V\n0.170242 0.675396 0.250000 O\n0.505154 0.829758 0.250000 O\n0.324604 0.494846 0.250000 O\n0.829758 0.324604 0.750000 O\n0.494846 0.170242 0.750000 O\n0.675396 0.505154 0.750000 O\n0.865833 0.395010 0.250000 O\n0.529177 0.134167 0.250000 O\n0.604990 0.470823 0.250000 O\n0.134167 0.604990 0.750000 O\n0.470823 0.865833 0.750000 O\n0.395010 0.529177 0.750000 O\n0.909831 0.661997 0.444669 O\n0.752166 0.090169 0.444669 O\n0.338003 0.247834 0.444669 O\n0.090169 0.338003 0.944669 O\n0.247834 0.909831 0.944669 O\n0.661997 0.752166 0.944669 O\n0.090169 0.338003 0.555331 O\n0.247834 0.909831 0.555331 O\n0.661997 0.752166 0.555331 O\n0.909831 0.661997 0.055331 O\n0.752166 0.090169 0.055331 O\n0.338003 0.247834 0.055331 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Ca10 V6 O26",
"formula_reduced": "Ca5V3O13",
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"spacegroup": 176
},
{
"id": "mp-774805",
"created_at": "2022-09-04T14:40:05.220362Z",
"structure_string": "Na6 Mn7 O10\n1.0\n1.762610 11.200235 0.000000\n-1.762610 11.200235 0.000000\n0.000000 2.649538 8.293109\nNa Mn O\n6 7 10\ndirect\n0.000463 0.000463 0.174354 Na\n0.874674 0.874674 0.741839 Na\n0.283544 0.283544 0.650658 Na\n0.706807 0.706807 0.400307 Na\n0.108075 0.108075 0.261119 Na\n0.008909 0.008909 0.824764 Na\n0.397597 0.397597 0.962524 Mn\n0.436096 0.436096 0.474079 Mn\n0.844746 0.844746 0.281298 Mn\n0.250818 0.250818 0.085386 Mn\n0.150373 0.150373 0.700407 Mn\n0.551530 0.551530 0.536615 Mn\n0.643083 0.643083 0.968413 Mn\n0.462570 0.462570 0.707102 O\n0.884740 0.884740 0.470281 O\n0.918953 0.918953 0.059773 O\n0.321267 0.321267 0.879418 O\n0.289716 0.289716 0.287455 O\n0.699777 0.699777 0.703453 O\n0.690201 0.690201 0.138880 O\n0.094985 0.094985 0.947615 O\n0.103018 0.103018 0.535709 O\n0.526837 0.526837 0.325582 O\n",
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"formula_full": "Na6 Mn7 O10",
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{
"id": "mp-1177875",
"created_at": "2022-09-04T14:40:05.228873Z",
"structure_string": "Li2 Ti3 Nb1 O8\n1.0\n5.236488 -3.028099 0.000000\n5.236488 3.028099 0.000000\n3.485432 0.000000 4.943880\nLi Ti Nb O\n2 3 1 8\ndirect\n0.125403 0.125403 0.125403 Li\n0.874597 0.874597 0.874597 Li\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.263782 0.263782 0.263782 O\n0.256473 0.256473 0.717463 O\n0.717463 0.256473 0.256473 O\n0.256473 0.717463 0.256473 O\n0.743527 0.282537 0.743527 O\n0.282537 0.743527 0.743527 O\n0.743527 0.743527 0.282537 O\n0.736218 0.736218 0.736218 O\n",
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"density": 4.007508278697049,
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"volume": 156.78629552159472,
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"formula_full": "Li2 Ti3 Nb1 O8",
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{
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{
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"structure_string": "Re4 S4 O26\n1.0\n6.058871 0.000000 0.000000\n0.000000 8.460395 0.000000\n0.000000 0.000000 9.789727\nRe S O\n4 4 26\ndirect\n0.964263 0.185803 0.599494 Re\n0.964263 0.814197 0.400506 Re\n0.964263 0.685803 0.900506 Re\n0.964263 0.314197 0.099494 Re\n0.290328 0.372729 0.816252 S\n0.290328 0.627271 0.183748 S\n0.290328 0.872729 0.683748 S\n0.290328 0.127271 0.316252 S\n0.154772 0.350291 0.678722 O\n0.154772 0.649709 0.321278 O\n0.154772 0.850291 0.821278 O\n0.154772 0.149709 0.178722 O\n0.173245 0.272302 0.919216 O\n0.173245 0.727698 0.080784 O\n0.173245 0.772302 0.580784 O\n0.173245 0.227698 0.419216 O\n0.259322 0.544123 0.848727 O\n0.259322 0.455877 0.151273 O\n0.259322 0.044123 0.651273 O\n0.259322 0.955877 0.348727 O\n0.515980 0.333705 0.795363 O\n0.515980 0.666295 0.204637 O\n0.515980 0.833705 0.704637 O\n0.515980 0.166295 0.295363 O\n0.890242 0.000000 0.500000 O\n0.890242 0.500000 0.000000 O\n0.849422 0.123547 0.749109 O\n0.849422 0.876453 0.250891 O\n0.849422 0.623547 0.750891 O\n0.849422 0.376453 0.249109 O\n0.772647 0.313185 0.533754 O\n0.772647 0.686815 0.466246 O\n0.772647 0.813185 0.966246 O\n0.772647 0.186815 0.033754 O\n",
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"formula_full": "Re4 S4 O26",
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{
"id": "mp-776074",
"created_at": "2022-09-04T14:40:05.235793Z",
"structure_string": "Ca6 Ge6 O18\n1.0\n3.517552 6.067671 0.000000\n-3.517552 6.067671 0.000000\n0.000000 3.930722 10.273421\nCa Ge O\n6 6 18\ndirect\n0.000000 0.500000 0.500000 Ca\n0.328735 0.845291 0.500635 Ca\n0.154709 0.671265 0.999365 Ca\n0.845291 0.328735 0.000635 Ca\n0.671265 0.154709 0.499365 Ca\n0.500000 0.000000 0.000000 Ca\n0.580886 0.687126 0.754865 Ge\n0.852204 0.147796 0.750000 Ge\n0.687126 0.580886 0.254865 Ge\n0.312874 0.419114 0.745135 Ge\n0.147796 0.852204 0.250000 Ge\n0.419114 0.312874 0.245135 Ge\n0.631658 0.832019 0.600140 O\n0.529197 0.721136 0.913448 O\n0.827675 0.418071 0.751926 O\n0.832019 0.631658 0.100140 O\n0.721136 0.529197 0.413448 O\n0.997161 0.109530 0.594568 O\n0.335637 0.664363 0.750000 O\n0.890470 0.002839 0.905432 O\n0.418071 0.827675 0.251926 O\n0.581929 0.172325 0.748074 O\n0.109530 0.997161 0.094568 O\n0.664363 0.335637 0.250000 O\n0.002839 0.890470 0.405432 O\n0.278864 0.470803 0.586552 O\n0.167981 0.368342 0.899860 O\n0.172325 0.581929 0.248074 O\n0.470803 0.278864 0.086552 O\n0.368342 0.167981 0.399860 O\n",
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{
"id": "mp-1047312",
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"structure_string": "Mg2 Ti4 O8\n1.0\n1.455050 -4.823147 0.000000\n1.455050 4.823147 0.000000\n0.000000 0.000000 10.013796\nMg Ti O\n2 4 8\ndirect\n0.880744 0.119256 0.750000 Mg\n0.119256 0.880744 0.250000 Mg\n0.626999 0.373001 0.569818 Ti\n0.373001 0.626999 0.069818 Ti\n0.373001 0.626999 0.430182 Ti\n0.626999 0.373001 0.930182 Ti\n0.274937 0.725063 0.883170 O\n0.725063 0.274937 0.116830 O\n0.000000 0.000000 0.000000 O\n0.274937 0.725063 0.616830 O\n0.464925 0.535075 0.250000 O\n0.000000 0.000000 0.500000 O\n0.535075 0.464925 0.750000 O\n0.725063 0.274937 0.383170 O\n",
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"formula_full": "Mg2 Ti4 O8",
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{
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{
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{
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"created_at": "2022-09-04T14:40:05.362892Z",
"structure_string": "Na1 Mo6 Se8\n1.0\n4.843316 -4.824498 0.000000\n4.843316 4.824498 0.000000\n0.037562 0.000000 6.836086\nNa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.764784 0.443964 0.579351 Mo\n0.579351 0.764784 0.443964 Mo\n0.443964 0.579351 0.764784 Mo\n0.235216 0.556036 0.420649 Mo\n0.420649 0.235216 0.556036 Mo\n0.556036 0.420649 0.235216 Mo\n0.875825 0.617308 0.253395 Se\n0.253395 0.875825 0.617308 Se\n0.617308 0.253395 0.875825 Se\n0.124175 0.382692 0.746605 Se\n0.746605 0.124175 0.382692 Se\n0.382692 0.746605 0.124175 Se\n0.764301 0.764301 0.764301 Se\n0.235699 0.235699 0.235699 Se\n",
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"density": 6.394861171913006,
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"volume": 319.4717416043484,
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"formula_full": "Na1 Mo6 Se8",
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"spacegroup": 148
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]
}