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{
"id": "jvasp-9498",
"created_at": "2022-09-04T14:38:10.040743Z",
"updated_at": "2022-09-04T14:38:10.040757Z",
"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
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{
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"structure_string": "Li4 V4 Fe4 O16\n1.0\n0.000000 5.880536 0.000021\n5.880510 0.000000 0.000000\n0.000000 -0.000041 -8.186840\nLi V Fe O\n4 4 4 16\ndirect\n0.759098 0.999997 0.750000 Li\n0.240903 0.999997 0.250000 Li\n0.000000 0.759094 0.000000 Li\n0.000000 0.240901 0.500000 Li\n0.500000 0.774063 0.000000 V\n0.774067 0.499997 0.749999 V\n0.225934 0.499997 0.250001 V\n0.500000 0.225931 0.500000 V\n0.253864 0.253863 0.874999 Fe\n0.746137 0.253863 0.125001 Fe\n0.253868 0.746131 0.625001 Fe\n0.746133 0.746131 0.374999 Fe\n0.023595 0.268918 0.243516 O\n0.976406 0.268918 0.756485 O\n0.510561 0.266762 0.732437 O\n0.489440 0.266762 0.267563 O\n0.266765 0.489436 0.482436 O\n0.733235 0.489436 0.517564 O\n0.266765 0.510558 0.017564 O\n0.268921 0.976401 0.993515 O\n0.489438 0.733232 0.232437 O\n0.510563 0.733232 0.767563 O\n0.023594 0.731075 0.256485 O\n0.976407 0.731075 0.743515 O\n0.731079 0.023593 0.493513 O\n0.731080 0.976401 0.006485 O\n0.733236 0.510558 0.982436 O\n0.268922 0.023593 0.506487 O\n",
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"formula_full": "Li4 V4 Fe4 O16",
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{
"id": "jvasp-44634",
"created_at": "2022-09-04T14:38:16.773926Z",
"updated_at": "2022-09-04T14:38:16.773950Z",
"structure_string": "Li4 V1 Fe3 O8\n1.0\n-5.043156 0.010679 0.012088\n0.011880 -5.531707 0.022585\n0.022670 0.061460 6.402490\nLi V Fe O\n4 1 3 8\ndirect\n0.991442 0.083309 0.618951 Li\n0.501184 0.424751 0.127714 Li\n0.993656 0.573853 0.875127 Li\n0.499547 0.909377 0.376863 Li\n0.501620 0.919278 0.876133 V\n0.989602 0.085544 0.129321 Fe\n0.503622 0.420257 0.622101 Fe\n-0.004722 0.580923 0.374630 Fe\n0.377921 0.071438 0.104217 O\n0.392430 0.079982 0.651016 O\n0.885184 0.415046 0.124047 O\n0.883141 0.416143 0.623688 O\n0.377759 0.576758 0.378152 O\n0.393417 0.612299 0.869567 O\n0.885137 0.913123 0.371598 O\n0.855469 0.917921 0.876885 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li4 V1 Fe3 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 1
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{
"id": "jvasp-22147",
"created_at": "2022-09-04T14:38:16.775030Z",
"updated_at": "2022-09-04T14:38:16.775049Z",
"structure_string": "Rb2 Na1 Ho1 F6\n1.0\n5.410909 -0.000000 -3.101718\n-1.778010 5.110441 -3.101719\n-0.001483 -0.002086 6.267904\nRb Na Ho F\n2 1 1 6\ndirect\n0.250000 0.749999 0.499999 Rb\n0.750000 0.250000 0.499999 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 -0.000000 Ho\n0.743351 0.743350 0.486701 F\n0.256650 0.256649 0.513298 F\n0.773918 0.713308 -0.000000 F\n0.286692 0.773917 -0.000000 F\n0.226083 0.286692 -0.000000 F\n0.713308 0.226083 -0.000000 F\n",
"nsites": 10,
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"formula_full": "Rb2 Na1 Ho1 F6",
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{
"id": "jvasp-109799",
"created_at": "2022-09-04T14:38:16.820386Z",
"updated_at": "2022-09-04T14:38:16.820419Z",
"structure_string": "Ag2 Bi2 Se1 S3\n1.0\n5.255809 0.005153 -4.682387\n-1.004397 5.062607 -4.786386\n-0.007033 -0.005153 7.039050\nAg Bi Se S\n2 2 1 3\ndirect\n0.993459 0.993460 -0.000001 Ag\n0.252351 0.752351 0.500000 Ag\n0.505022 0.505023 -0.000001 Bi\n0.752772 0.252771 0.500000 Bi\n0.245910 0.245910 -0.000000 Se\n0.503545 0.003544 0.500000 S\n0.749110 0.749111 -0.000001 S\n0.997831 0.497831 0.499999 S\n",
"nsites": 8,
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],
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"density_atomic": 0.04277806383083651,
"volume": 187.01173647399187,
"volume_molar": 14.077637510230065,
"formula_full": "Ag2 Bi2 Se1 S3",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 44
},
{
"id": "jvasp-43417",
"created_at": "2022-09-04T14:38:10.064595Z",
"updated_at": "2022-09-04T14:38:10.064620Z",
"structure_string": "Li2 Ti3 Ni1 O8\n1.0\n5.894603 -0.027216 -0.019245\n2.923731 5.118485 -0.019245\n2.923731 1.688016 4.832169\nLi Ti Ni O\n2 3 1 8\ndirect\n0.119505 0.119505 0.119505 Li\n0.499770 0.499770 0.499769 Li\n0.007482 0.498840 0.498840 Ti\n0.498840 0.007482 0.498840 Ti\n0.498841 0.498840 0.007481 Ti\n0.882766 0.882765 0.882764 Ni\n0.258997 0.258997 0.258996 O\n0.251601 0.251602 0.711946 O\n0.251602 0.711946 0.251601 O\n0.711946 0.251601 0.251601 O\n0.281447 0.747440 0.747439 O\n0.747440 0.281447 0.747439 O\n0.747441 0.747440 0.281445 O\n0.742322 0.742321 0.742320 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Ni-O-Ti",
"density": 3.899390377392862,
"density_atomic": 0.09552138768727644,
"volume": 146.564034913668,
"volume_molar": 6.3044946328833085,
"formula_full": "Li2 Ti3 Ni1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-44909",
"created_at": "2022-09-04T14:38:10.089117Z",
"updated_at": "2022-09-04T14:38:10.089144Z",
"structure_string": "Li2 V2 Ga2 O8\n1.0\n2.867909 -5.169447 -0.119313\n2.867909 5.169447 0.119313\n2.867909 1.687537 4.887702\nLi V Ga O\n2 2 2 8\ndirect\n0.120279 0.250000 0.129721 Li\n0.879721 0.750001 0.870279 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.500001 0.499999 V\n0.500000 -0.000000 0.000000 Ga\n0.500000 0.500001 0.500000 Ga\n0.288751 0.019217 0.730466 O\n0.249684 0.519217 0.269533 O\n0.257255 0.524591 0.718155 O\n0.257255 0.975411 0.267335 O\n0.742746 0.024591 0.732664 O\n0.742746 0.475410 0.281844 O\n0.750316 0.480784 0.730466 O\n0.711250 0.980784 0.269533 O\n",
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],
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"volume": 143.7704081012741,
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"formula_full": "Li2 V2 Ga2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-57300",
"created_at": "2022-09-04T14:38:17.316112Z",
"updated_at": "2022-09-04T14:38:17.316122Z",
"structure_string": "K4 Na2 Fe2 O6\n1.0\n6.303675 0.000000 -0.000000\n-3.151837 5.466502 0.000000\n0.000000 0.000000 6.690956\nK Na Fe O\n4 2 2 6\ndirect\n0.250000 0.000000 0.661571 K\n0.749999 0.000000 0.338429 K\n0.749999 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.250000 0.500000 0.500000 Na\n0.749999 0.500000 0.500000 Na\n0.250000 0.000000 0.168254 Fe\n0.749999 0.000000 0.831747 Fe\n0.894930 0.289860 0.685051 O\n0.500000 0.000000 0.000000 O\n0.605068 0.710139 0.685051 O\n0.105069 0.710139 0.314950 O\n0.000000 0.000000 0.000000 O\n0.394930 0.289860 0.314950 O\n",
"nsites": 14,
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],
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"density": 2.953276388031667,
"density_atomic": 0.06072066739621475,
"volume": 230.56400069925357,
"volume_molar": 9.917777617140311,
"formula_full": "K4 Na2 Fe2 O6",
"formula_reduced": "K2NaFeO3",
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"spacegroup": 67
},
{
"id": "jvasp-106310",
"created_at": "2022-09-04T14:38:17.400949Z",
"updated_at": "2022-09-04T14:38:17.400979Z",
"structure_string": "Zr1 Ti1 C1 N1\n1.0\n3.041839 -0.000578 4.567602\n1.381309 2.710123 4.567602\n-0.000943 -0.000578 5.487783\nZr Ti C N\n1 1 1 1\ndirect\n0.250187 0.250186 0.250187 Zr\n0.748782 0.748777 0.748779 Ti\n0.005499 0.005499 0.005499 C\n0.495536 0.495533 0.495534 N\n",
"nsites": 4,
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],
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"volume": 45.26039512222495,
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"formula_full": "Zr1 Ti1 C1 N1",
"formula_reduced": "ZrTiCN",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-25786",
"created_at": "2022-09-04T14:38:16.844349Z",
"updated_at": "2022-09-04T14:38:16.844373Z",
"structure_string": "Na4 Sr4 B4 O12\n1.0\n0.000000 5.349423 0.025808\n9.292278 0.000000 0.000000\n0.000000 -1.110934 -5.951061\nNa Sr B O\n4 4 4 12\ndirect\n0.742585 0.758507 0.963884 Na\n0.257415 0.258507 0.536116 Na\n0.257415 0.241493 0.036116 Na\n0.742585 0.741494 0.463884 Na\n0.245881 0.585737 0.216406 Sr\n0.754118 0.085737 0.283594 Sr\n0.754119 0.414263 0.783594 Sr\n0.245882 0.914263 0.716406 Sr\n0.247169 0.580723 0.737991 B\n0.247168 0.919278 0.237991 B\n0.752832 0.080723 0.762009 B\n0.752831 0.419278 0.262009 B\n0.960595 0.157811 0.718322 O\n0.272874 0.060622 0.312223 O\n0.960595 0.342189 0.218322 O\n0.727127 0.939379 0.687776 O\n0.428426 0.855063 0.134055 O\n0.571573 0.355062 0.365945 O\n0.428427 0.644938 0.634055 O\n0.571574 0.144938 0.865944 O\n0.272874 0.439379 0.812223 O\n0.039405 0.657811 0.781677 O\n0.039405 0.842189 0.281677 O\n0.727126 0.560622 0.187777 O\n",
"nsites": 24,
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],
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"spacegroup": 14
},
{
"id": "jvasp-40171",
"created_at": "2022-09-04T14:38:16.862745Z",
"updated_at": "2022-09-04T14:38:16.862763Z",
"structure_string": "K4 Si4 Bi4 S16\n1.0\n0.000000 6.546008 -0.016297\n6.712770 0.000000 0.000000\n0.000000 -5.215280 -16.227023\nK Si Bi S\n4 4 4 16\ndirect\n0.219886 0.246877 0.965105 K\n0.780114 0.746877 0.534895 K\n0.780114 0.753123 0.034895 K\n0.219886 0.253123 0.465105 K\n0.292665 0.734108 0.844536 Si\n0.707335 0.234108 0.655464 Si\n0.707335 0.265892 0.155464 Si\n0.292665 0.765892 0.344536 Si\n0.739016 0.711938 0.279076 Bi\n0.260984 0.211938 0.220924 Bi\n0.260984 0.288062 0.720924 Bi\n0.739016 0.788062 0.779076 Bi\n0.903478 0.190755 0.781610 S\n0.096523 0.690755 0.718390 S\n0.487650 0.504307 0.360819 S\n0.512351 0.004307 0.139181 S\n0.512351 0.495693 0.639181 S\n0.487650 0.995693 0.860819 S\n0.090242 0.757540 0.421342 S\n0.480961 0.996783 0.630735 S\n0.909758 0.242460 0.578658 S\n0.090242 0.742460 0.921342 S\n0.519039 0.003217 0.369265 S\n0.480961 0.503217 0.130735 S\n0.903478 0.309245 0.281610 S\n0.519039 0.496783 0.869265 S\n0.909758 0.257540 0.078658 S\n0.096523 0.809245 0.218390 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7642782004893944,
"density_atomic": 0.03923679451844472,
"volume": 713.615888954373,
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"formula_full": "K4 Si4 Bi4 S16",
"formula_reduced": "KSiBiS4",
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"spacegroup": 14
},
{
"id": "jvasp-59199",
"created_at": "2022-09-04T14:38:10.121049Z",
"updated_at": "2022-09-04T14:38:10.121076Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.058602 0.000000 0.000000\n0.000000 6.799233 0.000000\n0.000000 0.000000 10.168468\nLi Mn P O\n4 4 4 16\ndirect\n0.317513 0.787135 0.846766 Li\n0.817513 0.287135 0.653235 Li\n0.182486 0.787135 0.346765 Li\n0.682486 0.287135 0.153235 Li\n0.316843 0.286577 0.844908 Mn\n0.816843 0.786576 0.655092 Mn\n0.183156 0.286577 0.344908 Mn\n0.683156 0.786576 0.155092 Mn\n0.820008 0.036800 0.907305 P\n0.320008 0.536800 0.592696 P\n0.679991 0.036800 0.407305 P\n0.179991 0.536800 0.092695 P\n0.375899 0.029612 0.386097 O\n0.247972 0.543492 0.444728 O\n0.752028 0.043493 0.555273 O\n0.786934 0.224606 0.337886 O\n0.195251 0.349951 0.655260 O\n0.213066 0.724606 0.662114 O\n0.713066 0.224606 0.837886 O\n0.875898 0.529612 0.113904 O\n0.747972 0.043493 0.055273 O\n0.252028 0.543492 0.944728 O\n0.286934 0.724606 0.162114 O\n0.304748 0.349951 0.155260 O\n0.804748 0.849951 0.344740 O\n0.124101 0.029612 0.886097 O\n0.695251 0.849951 0.844740 O\n0.624101 0.529612 0.613904 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
}
]
}