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{
"id": "jvasp-12726",
"created_at": "2022-09-04T14:37:02.483001Z",
"updated_at": "2022-09-04T14:37:02.483021Z",
"structure_string": "Na2 Mn3 Cl8\n1.0\n6.507051 0.003270 4.242128\n2.300097 6.086975 4.242128\n0.004729 0.003270 7.767710\nNa Mn Cl\n2 3 8\ndirect\n0.158826 0.158826 0.158826 Na\n0.841174 0.841175 0.841174 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.406265 0.406266 0.406265 Cl\n0.593735 0.593735 0.593735 Cl\n0.899117 0.420855 0.899117 Cl\n0.899117 0.899118 0.420855 Cl\n0.420855 0.899118 0.899117 Cl\n0.579145 0.100883 0.100883 Cl\n0.100883 0.579145 0.100883 Cl\n0.100883 0.100883 0.579145 Cl\n",
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"structure_string": "K6 Fe2 O5\n1.0\n6.616853 0.008689 0.014416\n-0.294173 6.590228 0.080667\n-0.294173 -3.006554 5.865001\nK Fe O\n6 2 5\ndirect\n0.990020 0.199433 0.795484 K\n0.174915 0.361215 0.361215 K\n0.499441 0.759265 0.248792 K\n0.499441 0.248792 0.759264 K\n0.835804 0.639921 0.639921 K\n0.990020 0.795484 0.199433 K\n0.336246 0.794491 0.794490 Fe\n0.689011 0.190014 0.190014 Fe\n0.217547 0.843135 0.562504 O\n0.217547 0.562504 0.843134 O\n0.602424 0.922543 0.922542 O\n0.768343 0.164250 0.447365 O\n0.768343 0.447365 0.164250 O\n",
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{
"id": "jvasp-13093",
"created_at": "2022-09-04T14:37:02.287180Z",
"updated_at": "2022-09-04T14:37:02.287198Z",
"structure_string": "Mg5 H2 O6\n1.0\n1.514278 -2.622806 0.000000\n1.514278 2.622806 -0.000000\n-0.000000 -0.000000 14.712891\nMg H O\n5 2 6\ndirect\n0.666668 0.333334 0.668569 Mg\n0.333334 0.666668 0.331431 Mg\n0.333334 0.666668 0.834604 Mg\n0.666668 0.333334 0.165396 Mg\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666668 0.529750 H\n0.666668 0.333334 0.470250 H\n0.333334 0.666668 0.082705 O\n0.666668 0.333334 0.917295 O\n0.000000 0.000000 0.248229 O\n0.666668 0.333334 0.404289 O\n0.333334 0.666668 0.595711 O\n0.000000 0.000000 0.751771 O\n",
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"elements": [
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"density": 3.119303137871891,
"density_atomic": 0.11123553752977912,
"volume": 116.86912553930654,
"volume_molar": 5.4138640345831925,
"formula_full": "Mg5 H2 O6",
"formula_reduced": "Mg5(HO3)2",
"formula_anonymous": "A2B5C6",
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"spacegroup": 164
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{
"id": "jvasp-103904",
"created_at": "2022-09-04T14:37:01.274159Z",
"updated_at": "2022-09-04T14:37:01.274185Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.430100 0.152223 0.614198\n1.437694 4.288580 1.272827\n0.276481 0.179445 6.525107\nZn H C O\n1 4 4 4\ndirect\n0.433193 0.790289 0.262409 Zn\n0.162346 0.050322 0.844826 H\n0.255712 0.375467 0.663625 H\n0.623790 0.694044 0.710133 H\n0.884045 0.633807 0.901910 H\n0.991962 0.200216 0.533577 C\n0.059601 0.275999 0.726019 C\n0.785420 0.508234 0.829774 C\n0.578021 0.357753 0.006137 C\n0.183605 0.929312 0.505143 O\n0.776325 0.386618 0.408300 O\n0.345036 0.529327 0.108213 O\n0.641840 0.058666 0.043828 O\n",
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"elements": [
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],
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"density": 2.4902753046885735,
"density_atomic": 0.1074261644983962,
"volume": 121.01334959412128,
"volume_molar": 5.605841731499132,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-57959",
"created_at": "2022-09-04T14:36:52.277341Z",
"updated_at": "2022-09-04T14:36:52.277367Z",
"structure_string": "Zn1 Fe4 O8\n1.0\n2.825350 -0.000871 -0.000439\n-1.410841 6.913422 0.306113\n-1.412159 -0.849439 6.678501\nZn Fe O\n1 4 8\ndirect\n0.468965 0.830474 0.105008 Zn\n0.808034 0.438556 0.175078 Fe\n0.645737 0.790046 0.499000 Fe\n0.330257 0.161290 0.496764 Fe\n0.147685 0.496324 0.796607 Fe\n0.524339 0.371807 0.674435 O\n0.796597 0.248015 0.342722 O\n0.169512 0.699097 0.637494 O\n0.443840 0.579028 0.306183 O\n0.176053 0.336348 0.013362 O\n0.119597 0.914030 0.322720 O\n0.809143 0.643019 0.972811 O\n0.834203 0.037507 0.628452 O\n",
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"density_atomic": 0.09910645027878143,
"volume": 131.17208782507757,
"volume_molar": 6.0764367435823035,
"formula_full": "Zn1 Fe4 O8",
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{
"id": "jvasp-53450",
"created_at": "2022-09-04T14:36:48.083814Z",
"updated_at": "2022-09-04T14:36:48.083840Z",
"structure_string": "In4 Sn1 S8\n1.0\n6.608990 0.001191 3.817648\n2.204120 6.234193 3.817648\n0.000000 -0.000000 7.635295\nIn Sn S\n4 1 8\ndirect\n0.491578 0.489885 0.028650 In\n0.491578 0.489885 0.489886 In\n0.491578 0.028650 0.489886 In\n0.888868 0.870377 0.870378 In\n0.027774 0.490741 0.490742 Sn\n0.240572 0.256502 0.256503 S\n0.240572 0.256502 0.746423 S\n0.240572 0.746422 0.256503 S\n0.742671 0.252442 0.252443 S\n0.288831 0.737056 0.737057 S\n0.743469 0.276643 0.739945 S\n0.743469 0.739943 0.276644 S\n0.743469 0.739943 0.739945 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "In-S-Sn",
"density": 4.405173230846986,
"density_atomic": 0.041326617864026575,
"volume": 314.5672370957813,
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"formula_full": "In4 Sn1 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 160
},
{
"id": "jvasp-12407",
"created_at": "2022-09-04T14:36:51.587424Z",
"updated_at": "2022-09-04T14:36:51.587450Z",
"structure_string": "Ti1 Fe6 Ge6\n1.0\n2.507483 -4.343087 0.000000\n2.507483 4.343087 -0.000000\n-0.000000 0.000000 7.964303\nTi Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.248900 Fe\n0.500000 -0.000000 0.248900 Fe\n0.499999 0.499999 0.248900 Fe\n-0.000000 0.500000 0.751100 Fe\n0.500000 -0.000000 0.751100 Fe\n0.499999 0.499999 0.751100 Fe\n0.333332 0.666667 0.500000 Ge\n0.666667 0.333332 0.500000 Ge\n0.333332 0.666667 0.000000 Ge\n0.666667 0.333332 0.000000 Ge\n0.000000 0.000000 0.665376 Ge\n0.000000 0.000000 0.334624 Ge\n",
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"density": 7.8379129461022226,
"density_atomic": 0.0749426517294394,
"volume": 173.4659729806874,
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"formula_full": "Ti1 Fe6 Ge6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 191
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{
"id": "jvasp-12962",
"created_at": "2022-09-04T14:36:53.028263Z",
"updated_at": "2022-09-04T14:36:53.028285Z",
"structure_string": "Ca5 P8\n1.0\n6.791612 0.001961 -1.075671\n-3.623209 5.744421 -1.075671\n0.005882 0.010668 7.489306\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824453 0.175546 0.500000 Ca\n0.175546 0.824454 0.500000 Ca\n0.334671 0.665329 0.000000 Ca\n0.665329 0.334671 0.000000 Ca\n0.224863 0.224864 0.755808 P\n0.775136 0.775136 0.244192 P\n0.612189 0.920740 0.759224 P\n0.079259 0.387810 0.240777 P\n0.387810 0.079260 0.240777 P\n0.920740 0.612190 0.759224 P\n0.947122 0.947122 0.835272 P\n0.052877 0.052878 0.164729 P\n",
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"volume": 292.3959332822579,
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{
"id": "jvasp-104156",
"created_at": "2022-09-04T14:36:53.181697Z",
"updated_at": "2022-09-04T14:36:53.181716Z",
"structure_string": "H4 C6 S1 O2\n1.0\n3.970047 -0.027059 -0.328468\n-1.849200 5.152623 -1.237283\n-0.114533 0.067043 6.635101\nH C S O\n4 6 1 2\ndirect\n0.957012 0.295104 0.849099 H\n0.964288 0.123953 0.210554 H\n0.299953 0.140052 0.580498 H\n0.658803 0.389847 0.004111 H\n0.165985 0.295884 0.315090 C\n0.350256 0.305538 0.512024 C\n0.605556 0.546469 0.610532 C\n0.286434 0.535140 0.268125 C\n0.902956 0.463539 0.938203 C\n0.864916 0.646530 0.801661 C\n0.618948 0.769049 0.460857 S\n0.203114 0.620639 0.102102 O\n0.063610 0.878692 0.853595 O\n",
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"formula_full": "H4 C6 S1 O2",
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{
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"created_at": "2022-09-04T14:36:57.557926Z",
"updated_at": "2022-09-04T14:36:57.557958Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.587550 0.104707 0.637874\n0.682357 4.734295 0.625042\n0.044921 0.181196 7.451775\nCd H C O\n1 4 4 4\ndirect\n0.828083 0.449627 0.306017 Cd\n0.383756 0.019902 0.824309 H\n-0.006423 0.928601 0.763761 H\n0.734644 0.509321 0.707323 H\n0.273418 0.435295 0.773972 H\n0.441896 -0.001309 0.540570 C\n0.303030 0.883975 0.737150 C\n0.463966 0.573631 0.794054 C\n0.526321 0.507957 0.992401 C\n0.299568 0.261379 0.487422 O\n0.712468 0.863278 0.440721 O\n0.325139 0.659476 0.115001 O\n0.790045 0.306029 0.031834 O\n",
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{
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"created_at": "2022-09-04T14:37:07.011608Z",
"updated_at": "2022-09-04T14:37:07.011623Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n4.725916 0.010668 -1.456266\n-0.852841 5.068741 -2.730532\n0.002476 -0.016602 6.171466\nCa Ni O\n2 3 8\ndirect\n0.664709 0.722138 0.444276 Ca\n0.335292 0.277863 0.555725 Ca\n0.500001 0.999999 0.000000 Ni\n1.000000 0.747530 -0.000000 Ni\n1.000000 0.252471 -0.000000 Ni\n0.035764 0.397270 0.794542 O\n0.964238 0.602729 0.205459 O\n0.099337 0.905102 0.810206 O\n0.900664 0.094897 0.189794 O\n0.389253 0.322335 0.199571 O\n0.389253 0.877236 0.199571 O\n0.610750 0.122763 0.800430 O\n0.610750 0.677666 0.800430 O\n",
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"formula_full": "Ca2 Ni3 O8",
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{
"id": "jvasp-43907",
"created_at": "2022-09-04T14:36:57.770491Z",
"updated_at": "2022-09-04T14:36:57.770512Z",
"structure_string": "Li1 Mn1 Co3 O8\n1.0\n5.636598 0.000000 0.000000\n2.818299 4.881437 0.000000\n0.000000 -3.254292 4.679222\nLi Mn Co O\n1 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.235228 0.028042 0.792814 O\n0.235228 0.529544 0.792814 O\n0.267424 0.465154 0.197731 O\n0.736730 0.028042 0.792814 O\n0.263270 0.971959 0.207186 O\n0.732577 0.534847 0.802268 O\n0.764772 0.470456 0.207186 O\n0.764772 0.971959 0.207186 O\n",
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],
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"volume": 128.74738035153732,
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"formula_full": "Li1 Mn1 Co3 O8",
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"formula_anonymous": "ABC3D8",
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]
}