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{
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"results": [
{
"id": "jvasp-48629",
"created_at": "2022-09-04T14:37:06.900815Z",
"updated_at": "2022-09-04T14:37:06.900837Z",
"structure_string": "Li1 Co1 Cu1 O4\n1.0\n0.000000 5.011348 2.196160\n2.775466 0.000000 0.000000\n0.000000 -3.913782 -7.088977\nLi Co Cu O\n1 1 1 4\ndirect\n0.500000 0.500001 0.000000 Li\n0.000001 0.500001 0.500000 Co\n0.500001 0.000000 0.500000 Cu\n0.643772 0.000000 0.261677 O\n0.138721 0.500001 0.348008 O\n0.356230 0.000000 0.738324 O\n0.861280 0.500001 0.651993 O\n",
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{
"id": "jvasp-50374",
"created_at": "2022-09-04T14:36:35.516055Z",
"updated_at": "2022-09-04T14:36:35.516080Z",
"structure_string": "Li4 Ti2 Te2 O12\n1.0\n4.907401 0.000000 0.000000\n0.000000 5.099474 0.000000\n0.000000 0.000000 8.533210\nLi Ti Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.306591 Li\n0.500000 0.000000 0.173153 Li\n0.000000 0.500000 0.673153 Li\n0.500000 0.500000 0.806591 Li\n0.000000 0.000000 0.890801 Ti\n0.500000 0.500000 0.390801 Ti\n0.500000 0.000000 0.586840 Te\n0.000000 0.500000 0.086840 Te\n0.204586 0.179639 0.073732 O\n0.704586 0.320361 0.573732 O\n0.792605 0.323572 0.918448 O\n0.756866 0.348027 0.243858 O\n0.243134 0.651972 0.243858 O\n0.707395 0.823571 0.418448 O\n0.295414 0.679638 0.573732 O\n0.795414 0.820361 0.073732 O\n0.292605 0.176428 0.418448 O\n0.743134 0.848027 0.743858 O\n0.207395 0.676428 0.918448 O\n0.256866 0.151973 0.743858 O\n",
"nsites": 20,
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],
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"volume": 213.54497805016194,
"volume_molar": 6.429989582045928,
"formula_full": "Li4 Ti2 Te2 O12",
"formula_reduced": "Li2TiTeO6",
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"spacegroup": 34
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{
"id": "jvasp-37066",
"created_at": "2022-09-04T14:38:02.757535Z",
"updated_at": "2022-09-04T14:38:02.757575Z",
"structure_string": "Tc2 B2\n1.0\n1.440833 -2.495596 -0.000000\n1.440833 2.495596 0.000000\n-0.000000 -0.000000 5.938815\nTc B\n2 2\ndirect\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.333332 0.666666 0.250000 B\n0.666666 0.333332 0.749999 B\n",
"nsites": 4,
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"elements": [
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"volume": 42.70883451218046,
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"formula_full": "Tc2 B2",
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"formula_anonymous": "AB",
"energy_above_hull": 3.2084220416666662,
"spacegroup": 194
},
{
"id": "jvasp-114486",
"created_at": "2022-09-04T14:38:41.293246Z",
"updated_at": "2022-09-04T14:38:41.293275Z",
"structure_string": "B1 C1 F2\n1.0\n3.189268 0.000000 0.000000\n0.000000 3.189268 -0.000000\n0.000000 -0.000000 4.198843\nB C F\n1 1 2\ndirect\n0.500000 0.500000 0.350417 B\n0.000000 0.000000 0.340534 C\n0.000000 0.000000 0.657998 F\n0.500000 0.500000 0.661050 F\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.3646843714925945,
"density_atomic": 0.09365874294487268,
"volume": 42.70823923351598,
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"formula_full": "B1 C1 F2",
"formula_reduced": "BCF2",
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"spacegroup": 99
},
{
"id": "jvasp-46940",
"created_at": "2022-09-04T14:38:04.043909Z",
"updated_at": "2022-09-04T14:38:04.043935Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.451673 -0.006117 -0.012117\n1.728850 5.223780 0.008185\n2.216549 1.444843 6.744269\nMn O F\n6 7 5\ndirect\n0.688884 0.689236 0.838920 Mn\n0.338208 0.338175 0.672548 Mn\n0.678260 0.611370 0.308789 Mn\n0.329039 0.332073 0.164221 Mn\n0.986673 0.985862 0.504309 Mn\n0.977075 0.044530 0.002084 Mn\n0.686174 0.340569 0.000756 O\n0.642817 0.031579 0.671313 O\n0.970750 0.324992 0.328944 O\n0.770984 0.793489 0.029823 O\n0.228688 0.248497 0.957997 O\n0.028936 0.643503 0.673300 O\n0.429338 0.414793 0.378838 O\n0.110025 0.108704 0.685158 F\n0.365222 0.924568 0.341092 F\n0.893298 0.854052 0.312109 F\n0.575382 0.573490 0.640486 F\n0.300247 0.740508 0.989300 F\n",
"nsites": 18,
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"elements": [
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"density": 4.63659603469702,
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"volume": 192.18236134889264,
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"formula_full": "Mn6 O7 F5",
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},
{
"id": "jvasp-44535",
"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.173467786283205,
"density_atomic": 0.09366147257707712,
"volume": 277.59546465174077,
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"formula_full": "Li6 Yb2 P2 C2 O14",
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"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
},
{
"id": "jvasp-10046",
"created_at": "2022-09-04T14:38:14.374856Z",
"updated_at": "2022-09-04T14:38:14.374875Z",
"structure_string": "Mg2 V4 O8\n1.0\n5.969422 -0.013387 -0.054157\n2.973118 5.176364 -0.054157\n2.936628 1.695463 4.795493\nMg V O\n2 4 8\ndirect\n0.125001 0.624999 0.624999 Mg\n0.625001 0.124999 0.624999 Mg\n0.996979 0.996977 0.003020 V\n0.253022 0.253021 0.246978 V\n0.625001 0.624999 0.124999 V\n0.625001 0.624999 0.624999 V\n0.385809 0.385808 0.371330 O\n0.382696 0.862195 0.377553 O\n0.385810 0.385808 0.857051 O\n0.862197 0.382694 0.377553 O\n0.387806 0.867304 0.872444 O\n0.867306 0.387803 0.872444 O\n0.864193 0.864190 0.392947 O\n0.864193 0.864190 0.878668 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.22569332507246,
"density_atomic": 0.09366326375225614,
"volume": 149.4716224819015,
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"formula_full": "Mg2 V4 O8",
"formula_reduced": "MgV2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-48663",
"created_at": "2022-09-04T14:35:44.840836Z",
"updated_at": "2022-09-04T14:35:44.840854Z",
"structure_string": "Li2 Mn4 F10\n1.0\n0.000000 5.102411 0.000000\n-6.211625 2.551206 -0.112380\n-0.466407 0.000000 5.381241\nLi Mn F\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.331949 0.795639 0.551135 Mn\n0.872413 0.795638 0.051135 Mn\n0.127588 0.204361 0.948865 Mn\n0.668051 0.204361 0.448865 Mn\n0.486785 0.806362 0.910646 F\n0.706853 0.806361 0.410646 F\n0.144526 0.576726 0.812233 F\n0.278749 0.576726 0.312233 F\n0.721252 0.423274 0.687767 F\n0.855474 0.423274 0.187767 F\n0.293147 0.193638 0.589354 F\n0.513216 0.193638 0.089354 F\n0.943963 0.000000 0.750000 F\n0.056036 0.000000 0.250000 F\n",
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"volume": 170.82191338454757,
"volume_molar": 6.4294600455892095,
"formula_full": "Li2 Mn4 F10",
"formula_reduced": "LiMn2F5",
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"spacegroup": 15
},
{
"id": "jvasp-12701",
"created_at": "2022-09-04T14:38:14.297972Z",
"updated_at": "2022-09-04T14:38:14.297995Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.354030 -0.071173 -0.067175\n-0.488859 5.434052 0.038918\n-2.322773 -2.436921 6.627417\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.136068 0.534741 0.097724 Li\n0.523179 0.191508 0.862006 Li\n0.501560 0.904771 0.477216 Li\n0.747909 0.428968 0.666844 Li\n0.000874 0.996600 0.016770 Mn\n0.008098 0.000493 0.501074 Mn\n0.659204 0.365347 0.259678 P\n0.345860 0.651176 0.781827 P\n0.368837 0.274562 0.093380 O\n0.698816 0.651047 0.398725 O\n0.623927 0.762574 0.953172 O\n0.855825 0.336936 0.143826 O\n0.705775 0.195302 0.397550 O\n0.345157 0.363929 0.660144 O\n0.307098 0.831905 0.651298 O\n0.107966 0.647194 0.860480 O\n0.819538 0.118751 0.746872 F\n0.172197 0.875837 0.272837 F\n",
"nsites": 18,
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"elements": [
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],
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"volume_molar": 6.429447871571977,
"formula_full": "Li4 Mn2 P2 O8 F2",
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},
{
"id": "jvasp-102247",
"created_at": "2022-09-04T14:37:10.963945Z",
"updated_at": "2022-09-04T14:37:10.963967Z",
"structure_string": "Mn1 O2\n1.0\n2.880169 -0.000000 -0.000000\n-1.440085 2.494300 0.000000\n0.000000 0.000000 4.458231\nMn O\n1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.666668 0.333333 0.286108 O\n0.333334 0.666667 0.713892 O\n",
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"volume": 32.027956187887575,
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"formula_full": "Mn1 O2",
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"spacegroup": 164
},
{
"id": "jvasp-46536",
"created_at": "2022-09-04T14:38:14.666777Z",
"updated_at": "2022-09-04T14:38:14.666805Z",
"structure_string": "Li4 Cr2 O6\n1.0\n0.000000 5.520681 0.000000\n-4.723611 2.760341 0.000000\n0.000000 0.000000 4.912648\nLi Cr O\n4 2 6\ndirect\n0.835462 0.658994 0.521688 Li\n0.505544 0.658994 0.021687 Li\n0.494456 0.341006 0.521688 Li\n0.164538 0.341006 0.021687 Li\n0.822206 0.000000 0.019135 Cr\n0.177794 0.000000 0.519135 Cr\n0.828103 0.692640 0.920608 O\n0.479258 0.692640 0.420607 O\n0.520741 0.307360 0.920608 O\n0.171897 0.307360 0.420607 O\n0.862765 0.000000 0.393276 O\n0.137235 0.000000 0.893276 O\n",
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"volume": 128.1098213916104,
"volume_molar": 6.429128142989476,
"formula_full": "Li4 Cr2 O6",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-46809",
"created_at": "2022-09-04T14:38:07.321188Z",
"updated_at": "2022-09-04T14:38:07.321215Z",
"structure_string": "Li2 Mn2 Si4 O12\n1.0\n6.591473 0.048008 -0.014331\n-0.691946 6.555230 0.014331\n-1.420654 1.269255 4.943292\nLi Mn Si O\n2 2 4 12\ndirect\n0.241550 0.241550 0.250000 Li\n0.758449 0.758451 0.750000 Li\n0.104632 0.104633 0.750000 Mn\n0.895367 0.895368 0.250000 Mn\n0.208730 0.610230 0.759066 Si\n0.389771 0.791270 0.259066 Si\n0.610229 0.208731 0.740934 Si\n0.791270 0.389771 0.240934 Si\n0.797793 0.029429 0.863979 O\n0.659759 0.370914 0.468450 O\n0.626242 0.887422 0.345181 O\n0.629087 0.340242 0.968450 O\n0.370913 0.659759 0.031550 O\n0.112578 0.373758 0.845181 O\n0.340241 0.629087 0.531549 O\n0.202206 0.970572 0.136021 O\n0.887421 0.626243 0.154818 O\n0.029428 0.797794 0.636021 O\n0.373757 0.112579 0.654818 O\n0.970572 0.202207 0.363979 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3293397818015933,
"density_atomic": 0.09367010421876265,
"volume": 213.51529569446006,
"volume_molar": 6.429095825425303,
"formula_full": "Li2 Mn2 Si4 O12",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.819555544137931,
"spacegroup": 15
}
]
}