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{
"id": "jvasp-47597",
"created_at": "2022-09-04T14:38:14.468219Z",
"updated_at": "2022-09-04T14:38:14.468235Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n5.643043 0.000043 -0.000097\n-2.821484 4.886955 0.000195\n-0.000035 0.000061 9.053629\nLi Mn Co O\n4 2 6 16\ndirect\n0.333348 0.666687 0.894655 Li\n0.999917 -0.000024 0.998345 Li\n0.000083 0.000061 0.498345 Li\n0.666653 0.333339 0.394655 Li\n0.333351 0.666692 0.489499 Mn\n0.666651 0.333342 0.989499 Mn\n0.829747 0.170293 0.712859 Co\n0.829752 0.659475 0.712854 Co\n0.340571 0.170292 0.712864 Co\n0.170253 0.340546 0.212859 Co\n0.170249 0.829725 0.212854 Co\n0.659430 0.829723 0.212864 Co\n0.332801 0.166416 0.099261 O\n0.833545 0.667144 0.099284 O\n0.666683 0.333359 0.606668 O\n0.520089 0.040141 0.840358 O\n0.520087 0.479963 0.840346 O\n0.667200 0.833616 0.599262 O\n0.479912 0.520054 0.340359 O\n0.040123 0.520067 0.340361 O\n0.166447 0.332873 0.599286 O\n0.000021 0.000006 0.807280 O\n-0.000020 -0.000014 0.307280 O\n0.333318 0.666678 0.106668 O\n0.959879 0.479944 0.840361 O\n0.166456 0.833599 0.599284 O\n0.479915 0.959878 0.340346 O\n0.833553 0.166425 0.099286 O\n",
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"formula_full": "Li4 Mn2 Co6 O16",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-30656",
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"structure_string": "Mg4 Sn4 O8\n1.0\n3.173911 -0.343345 0.931562\n0.601245 9.200028 1.405814\n0.618574 0.892043 8.799118\nMg Sn O\n4 4 8\ndirect\n0.401679 0.006386 0.350956 Mg\n0.594329 0.973531 0.677258 Mg\n0.203420 0.778654 0.122844 Mg\n0.792632 0.201271 0.905355 Mg\n0.350425 0.291236 0.579670 Sn\n0.026293 0.314707 0.205305 Sn\n0.969726 0.665203 0.822892 Sn\n0.645635 0.688684 0.448530 Sn\n0.211851 0.843635 0.587913 O\n0.383896 0.305383 0.810874 O\n0.612156 0.674541 0.217327 O\n0.784164 0.136279 0.440291 O\n0.026003 0.080828 0.741464 O\n0.578055 0.186302 0.144207 O\n0.970028 0.899092 0.286742 O\n0.417964 0.793606 0.883994 O\n",
"nsites": 16,
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],
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"density": 4.656008842279846,
"density_atomic": 0.06408441080121362,
"volume": 249.6707046216144,
"volume_molar": 9.397200792998403,
"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
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"spacegroup": 2
},
{
"id": "jvasp-13931",
"created_at": "2022-09-04T14:38:39.260233Z",
"updated_at": "2022-09-04T14:38:39.260257Z",
"structure_string": "Rb2 Ti2 Cl6\n1.0\n3.595229 -6.227120 0.000000\n3.595229 6.227120 0.000000\n-0.000000 -0.000000 5.575984\nRb Ti Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.749999 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.832196 0.664392 0.749999 Cl\n0.167805 0.832195 0.250000 Cl\n0.664392 0.832196 0.250000 Cl\n0.335608 0.167805 0.749999 Cl\n0.167805 0.335608 0.250000 Cl\n0.832195 0.167805 0.749999 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.040052966955402815,
"volume": 249.6693943081558,
"volume_molar": 15.03544235987657,
"formula_full": "Rb2 Ti2 Cl6",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-104112",
"created_at": "2022-09-04T14:36:49.037603Z",
"updated_at": "2022-09-04T14:36:49.037625Z",
"structure_string": "H6 C12 S3 O1\n1.0\n4.366097 0.017554 -0.169698\n-1.953204 5.431834 -1.206549\n-0.247412 -0.084802 10.541107\nH C S O\n6 12 3 1\ndirect\n0.623971 0.722459 0.867615 H\n0.216125 0.112900 0.203052 H\n0.497561 0.449509 0.372681 H\n0.415270 0.880430 0.005887 H\n0.837872 0.545240 0.657916 H\n0.299179 0.652691 0.578726 H\n0.780691 0.815595 0.352873 C\n0.590665 0.012654 0.553987 C\n0.935585 0.761457 0.240029 C\n0.325462 0.343544 0.863869 C\n0.537574 0.176620 0.664396 C\n0.122012 0.536067 0.050687 C\n0.569679 0.647878 0.409881 C\n0.545961 0.527584 0.821629 C\n0.143070 0.913184 0.174751 C\n0.664945 0.429558 0.707821 C\n0.252074 0.786822 0.066665 C\n0.462311 0.757954 0.521479 C\n0.843959 0.116049 0.440613 S\n0.869512 0.452359 0.166434 S\n0.266770 0.052246 0.767923 S\n0.141998 0.336649 0.963949 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "H6 C12 S3 O1",
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{
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"created_at": "2022-09-04T14:37:13.584549Z",
"updated_at": "2022-09-04T14:37:13.584568Z",
"structure_string": "K4 Cd1 P2\n1.0\n5.644772 -0.000000 0.000000\n-2.822386 4.593072 -1.673278\n0.000000 0.034435 9.615825\nK Cd P\n4 1 2\ndirect\n0.392219 0.784439 0.676478 K\n0.207805 0.415611 0.123575 K\n0.792193 0.584388 0.876424 K\n0.607779 0.215559 0.323521 K\n-0.000000 -0.000000 0.500000 Cd\n0.910641 0.821285 0.232154 P\n0.089357 0.178713 0.767845 P\n",
"nsites": 7,
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"elements": [
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"Cd",
"P"
],
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"density": 2.2001322761177193,
"density_atomic": 0.028041136932623174,
"volume": 249.6332447867394,
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"formula_full": "K4 Cd1 P2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-35541",
"created_at": "2022-09-04T14:37:31.664144Z",
"updated_at": "2022-09-04T14:37:31.664175Z",
"structure_string": "Nb1 Tl3 Se4\n1.0\n-3.966514 -3.966514 3.966514\n-3.966514 3.966514 -3.966514\n3.966514 -3.966514 -3.966514\nNb Tl Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.499999 0.499999 0.000000 Tl\n0.499999 0.000000 0.499999 Tl\n0.000000 0.499999 0.499999 Tl\n0.646581 0.646581 0.646581 Se\n0.353418 0.000000 0.000000 Se\n0.000000 0.353418 0.000000 Se\n0.000000 0.000000 0.353418 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.797808873969075,
"density_atomic": 0.03204815417295849,
"volume": 249.62436079236724,
"volume_molar": 18.79091297270826,
"formula_full": "Nb1 Tl3 Se4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 217
},
{
"id": "jvasp-30616",
"created_at": "2022-09-04T14:37:11.892503Z",
"updated_at": "2022-09-04T14:37:11.892518Z",
"structure_string": "Sn4 F12\n1.0\n4.064317 -0.440817 0.082509\n-1.355826 7.690024 -1.645640\n1.643971 -0.750886 8.298540\nSn F\n4 12\ndirect\n0.253503 0.754076 0.244770 Sn\n0.746496 0.245923 0.755229 Sn\n0.063996 0.751718 0.749870 Sn\n-0.063997 0.248281 0.250130 Sn\n0.884025 0.321554 0.544073 F\n0.115974 0.678445 0.455927 F\n0.385846 0.817524 0.030131 F\n0.614153 0.182475 -0.030131 F\n0.757284 0.759427 0.242984 F\n0.242716 0.240572 0.757016 F\n0.662440 -0.013915 0.634395 F\n0.337560 0.013914 0.365605 F\n0.514900 0.377109 0.315772 F\n0.485099 0.622890 0.684228 F\n0.832446 0.510124 0.872895 F\n0.167554 0.489874 0.127104 F\n",
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"volume": 249.6197991916797,
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"formula_full": "Sn4 F12",
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{
"id": "jvasp-2391",
"created_at": "2022-09-04T14:37:00.550305Z",
"updated_at": "2022-09-04T14:37:00.550332Z",
"structure_string": "Ga2 Ag2 Te4\n1.0\n5.792174 0.000000 -2.676062\n-1.236377 5.658679 -2.676062\n0.002777 0.003450 7.612446\nGa Ag Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.499999 0.500000 0.000000 Ga\n0.250000 0.750000 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n0.390715 0.375000 0.250000 Te\n0.125000 0.609285 0.750001 Te\n0.625000 0.140715 0.750001 Te\n0.859284 0.875000 0.250000 Te\n",
"nsites": 8,
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],
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"density_atomic": 0.032049628340522225,
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"formula_full": "Ga2 Ag2 Te4",
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"spacegroup": 122
},
{
"id": "jvasp-99690",
"created_at": "2022-09-04T14:36:38.434467Z",
"updated_at": "2022-09-04T14:36:38.434486Z",
"structure_string": "Na3 Ga1 Cl6\n1.0\n6.120340 -0.000000 3.533580\n2.040114 5.770312 3.533580\n-0.000000 -0.000000 7.067160\nNa Ga Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.763370 0.236630 0.236630 Cl\n0.236630 0.236630 0.763370 Cl\n0.236630 0.763370 0.763370 Cl\n0.236630 0.763370 0.236630 Cl\n0.763370 0.236630 0.763370 Cl\n0.763370 0.763370 0.236630 Cl\n",
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{
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"created_at": "2022-09-04T14:35:44.096843Z",
"updated_at": "2022-09-04T14:35:44.096863Z",
"structure_string": "Y6 Fe2 B14\n1.0\n3.423781 0.000000 -0.000000\n-1.711890 7.839158 -0.000000\n0.000000 0.000000 9.297120\nY Fe B\n6 2 14\ndirect\n0.104750 0.209500 0.939426 Y\n0.895250 0.790500 0.439426 Y\n0.104750 0.209500 0.560574 Y\n0.756933 0.513866 0.750000 Y\n0.243067 0.486134 0.250000 Y\n0.895250 0.790500 0.060574 Y\n0.945697 0.891394 0.750000 Fe\n0.054303 0.108606 0.250000 Fe\n0.629809 0.259618 0.346677 B\n0.370191 0.740382 0.653323 B\n0.272528 0.545055 0.533479 B\n0.459894 0.919787 0.250000 B\n0.272528 0.545055 0.966521 B\n0.629809 0.259618 0.153323 B\n0.370191 0.740382 0.846677 B\n0.478188 0.956376 0.599312 B\n0.521812 0.043624 0.400688 B\n0.521812 0.043624 0.099312 B\n0.478188 0.956376 0.900688 B\n0.540106 0.080213 0.750000 B\n0.727472 0.454945 0.033479 B\n0.727472 0.454945 0.466521 B\n",
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{
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"created_at": "2022-09-04T14:37:32.603950Z",
"updated_at": "2022-09-04T14:37:32.603971Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n3.313725 0.000000 0.000000\n-1.656863 2.869745 -0.010054\n0.000000 0.095525 26.239072\nTe Mo Se S\n2 4 2 4\ndirect\n0.333858 0.667714 0.819053 Te\n0.333977 0.667952 0.672905 Te\n0.332858 0.665714 0.012774 Mo\n0.333751 0.667501 0.488960 Mo\n0.666143 0.332285 0.255186 Mo\n0.667251 0.334498 0.745996 Mo\n0.666238 0.332473 0.948814 Se\n0.666145 0.332288 0.076748 Se\n0.332775 0.665550 0.313419 S\n0.667110 0.334216 0.430745 S\n0.667063 0.334123 0.547196 S\n0.332844 0.665687 0.196950 S\n",
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],
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"density_atomic": 0.04809140480273438,
"volume": 249.52483815398347,
"volume_molar": 12.522280820662557,
"formula_full": "Te2 Mo4 Se2 S4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-52465",
"created_at": "2022-09-04T14:37:44.147050Z",
"updated_at": "2022-09-04T14:37:44.147070Z",
"structure_string": "Rb4 Zr2 O6\n1.0\n3.276634 6.481985 0.457677\n-3.276634 6.481985 -0.457677\n-1.752381 0.000000 5.629148\nRb Zr O\n4 2 6\ndirect\n0.622110 0.554836 0.532018 Rb\n0.256429 0.234840 0.526647 Rb\n0.445165 0.377891 0.032018 Rb\n0.765161 0.743572 0.026646 Rb\n0.985228 0.912274 0.534617 Zr\n0.087726 0.014773 0.034617 Zr\n0.259680 0.799539 0.779518 O\n0.200462 0.740321 0.279518 O\n0.844699 0.752132 0.538380 O\n0.812384 0.129308 0.786622 O\n0.247868 0.155302 0.038380 O\n0.870692 0.187617 0.286622 O\n",
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],
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"volume": 249.51341072808714,
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"formula_full": "Rb4 Zr2 O6",
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}
]
}