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{
"id": "jvasp-110534",
"created_at": "2022-09-04T14:38:39.066371Z",
"updated_at": "2022-09-04T14:38:39.066402Z",
"structure_string": "Ti3 V1 S6\n1.0\n5.237318 -0.061451 3.956041\n1.935200 4.867061 3.956041\n-0.091717 -0.061451 6.562877\nTi V S\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.334033 0.334033 0.334033 Ti\n0.665967 0.665967 0.665967 Ti\n0.500000 0.500000 0.500000 V\n0.914114 0.581343 0.244106 S\n0.581343 0.244106 0.914115 S\n0.244106 0.914114 0.581344 S\n0.755894 0.085886 0.418657 S\n0.418657 0.755894 0.085886 S\n0.085886 0.418657 0.755895 S\n",
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{
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"density_atomic": 0.09251927521809793,
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"formula_full": "Li4 Ti1 Mn3 P4 O16",
"formula_reduced": "Li4TiMn3(PO4)4",
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{
"id": "jvasp-59876",
"created_at": "2022-09-04T14:38:36.235473Z",
"updated_at": "2022-09-04T14:38:36.235484Z",
"structure_string": "Y2 Cr4 S8\n1.0\n6.620243 0.000000 -3.475712\n-1.824793 6.363784 -3.475712\n-0.304909 -0.404629 7.461932\nY Cr S\n2 4 8\ndirect\n0.375001 0.625000 0.750000 Y\n0.624999 0.375000 0.250000 Y\n0.000000 0.500001 0.000001 Cr\n0.000001 -0.000000 0.500000 Cr\n0.500001 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.766501 0.799271 0.533003 S\n0.766269 0.233499 0.966998 S\n0.200730 0.233499 0.966997 S\n0.233498 0.200729 0.466998 S\n0.233497 0.766267 0.466997 S\n0.233731 0.766501 0.033003 S\n0.766501 0.233731 0.533002 S\n0.799270 0.766501 0.033002 S\n",
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"density_atomic": 0.04733749997912849,
"volume": 295.7486138087715,
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"formula_full": "Y2 Cr4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-47891",
"created_at": "2022-09-04T14:36:49.779118Z",
"updated_at": "2022-09-04T14:36:49.779153Z",
"structure_string": "Li3 Ti2 Mn3 O10\n1.0\n4.983547 -0.100932 -0.078824\n0.896132 5.126522 0.015799\n2.079359 1.540059 7.241780\nLi Ti Mn O\n3 2 3 10\ndirect\n0.508630 0.761164 0.401739 Li\n-0.000000 0.500000 0.500000 Li\n0.491370 0.238836 0.598261 Li\n0.031577 0.878427 0.683954 Ti\n0.968423 0.121573 0.316047 Ti\n0.500000 0.000000 0.000000 Mn\n0.990723 0.314173 0.893134 Mn\n0.009278 0.685827 0.106867 Mn\n0.213622 0.125129 0.473617 O\n0.745784 0.192234 0.784985 O\n0.767248 0.432257 0.354308 O\n0.232753 0.567743 0.645692 O\n0.240255 0.002523 0.847156 O\n0.786379 0.874871 0.526383 O\n0.807672 0.658242 0.927337 O\n0.192329 0.341757 0.072664 O\n0.254216 0.807766 0.215015 O\n0.759746 -0.002523 0.152845 O\n",
"nsites": 18,
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"volume": 186.27680704337544,
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"formula_full": "Li3 Ti2 Mn3 O10",
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{
"id": "jvasp-117133",
"created_at": "2022-09-04T14:38:46.328056Z",
"updated_at": "2022-09-04T14:38:46.328074Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.975504 0.035632 2.907328\n1.685363 4.681502 2.907328\n0.050315 0.035632 5.762435\nLi Mn Fe O\n2 3 1 8\ndirect\n0.878782 0.878783 0.878787 Li\n0.503539 0.503539 0.503541 Li\n0.993390 0.501007 0.501010 Mn\n0.501007 0.993390 0.501010 Mn\n0.501007 0.501007 0.993394 Mn\n0.119168 0.119168 0.119168 Fe\n0.738561 0.738562 0.738565 O\n0.748864 0.748864 0.285272 O\n0.748864 0.285270 0.748867 O\n0.285270 0.748864 0.748867 O\n0.728440 0.249018 0.249020 O\n0.249018 0.728440 0.249020 O\n0.249018 0.249018 0.728442 O\n0.255059 0.255059 0.255060 O\n",
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"density_atomic": 0.10537651087101237,
"volume": 132.85693257709872,
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"formula_full": "Li2 Mn3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-29296",
"created_at": "2022-09-04T14:38:06.766921Z",
"updated_at": "2022-09-04T14:38:06.766940Z",
"structure_string": "Mo2 P2 O10\n1.0\n4.187744 -0.000000 0.000000\n-0.000000 6.271246 -0.000000\n-0.000000 0.000000 6.271246\nMo P O\n2 2 10\ndirect\n0.804739 0.750000 0.750000 Mo\n0.195259 0.250000 0.250000 Mo\n0.499999 0.750000 0.250000 P\n0.499999 0.250000 0.750000 P\n0.712862 0.799866 0.443711 O\n0.712862 0.056290 0.799866 O\n0.712862 0.443711 0.700135 O\n0.712862 0.700135 0.056290 O\n0.790068 0.250000 0.250000 O\n0.209932 0.750000 0.750000 O\n0.287136 0.299867 0.943710 O\n0.287136 0.200134 0.556290 O\n0.287136 0.943710 0.200134 O\n0.287136 0.556290 0.299867 O\n",
"nsites": 14,
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"elements": [
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"density": 4.172288915890911,
"density_atomic": 0.0850041710546508,
"volume": 164.6978004291005,
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"formula_full": "Mo2 P2 O10",
"formula_reduced": "MoPO5",
"formula_anonymous": "ABC5",
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"spacegroup": 85
},
{
"id": "jvasp-117986",
"created_at": "2022-09-04T14:38:52.322039Z",
"updated_at": "2022-09-04T14:38:52.322072Z",
"structure_string": "Ca1 P1 N2\n1.0\n3.148209 0.000000 -0.000000\n0.000000 3.148209 0.000000\n-0.000000 0.000000 5.181472\nCa P N\n1 1 2\ndirect\n0.500001 0.500001 0.473029 Ca\n0.000000 0.000000 0.917755 P\n0.000000 0.000000 0.612422 N\n0.500001 0.500001 0.006792 N\n",
"nsites": 4,
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"elements": [
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},
{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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{
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"created_at": "2022-09-04T14:36:31.696219Z",
"updated_at": "2022-09-04T14:36:31.696238Z",
"structure_string": "Li4 V6 Fe2 O16\n1.0\n5.703666 -0.000023 -0.000495\n-2.851854 4.939555 0.000991\n0.000799 -0.001383 9.422460\nLi V Fe O\n4 6 2 16\ndirect\n0.333335 0.666684 0.889786 Li\n0.000157 0.000067 0.994750 Li\n0.999845 0.999912 0.494751 Li\n0.666667 0.333350 0.389786 Li\n0.824296 0.648685 0.712074 V\n0.351229 0.175631 0.712037 V\n0.824295 0.175638 0.712071 V\n0.175707 0.351345 0.212070 V\n0.175707 0.824390 0.212074 V\n0.648773 0.824403 0.212037 V\n0.333313 0.666667 0.487342 Fe\n0.666690 0.333354 0.987342 Fe\n0.337706 0.168862 0.104782 O\n0.831233 0.662403 0.104759 O\n0.666637 0.333335 0.588850 O\n0.520185 0.040468 0.844889 O\n0.520186 0.479745 0.844892 O\n0.662296 0.831157 0.604782 O\n0.479817 0.520285 0.344889 O\n0.040459 0.520244 0.344886 O\n0.168766 0.337611 0.604752 O\n0.999943 -0.000013 0.808054 O\n0.000059 0.000045 0.308054 O\n0.333365 0.666699 0.088850 O\n0.959543 0.479786 0.844886 O\n0.168770 0.831172 0.604759 O\n0.479817 0.959561 0.344892 O\n0.831236 0.168846 0.104752 O\n",
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"formula_full": "Li4 V6 Fe2 O16",
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},
{
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"updated_at": "2022-09-04T14:38:30.872505Z",
"structure_string": "Sn1 Pt3 C1\n1.0\n4.302631 -0.000000 0.000000\n0.000000 4.302631 0.000000\n0.000000 -0.000000 4.302631\nSn Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
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},
{
"id": "jvasp-17186",
"created_at": "2022-09-04T14:38:15.073264Z",
"updated_at": "2022-09-04T14:38:15.073291Z",
"structure_string": "Hf2 Ag1\n1.0\n3.100231 -0.000000 -0.817545\n-0.215590 3.092726 -0.817545\n0.023982 0.025712 6.377943\nHf Ag\n2 1\ndirect\n0.334777 0.334778 0.669555 Hf\n0.665222 0.665223 0.330443 Hf\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Hf2 Ag1",
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},
{
"id": "jvasp-117283",
"created_at": "2022-09-04T14:38:50.111587Z",
"updated_at": "2022-09-04T14:38:50.111624Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
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"formula_full": "Li2 V3 Fe1 O8",
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}
]
}