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{
"id": "jvasp-17591",
"created_at": "2022-09-04T14:38:32.589335Z",
"updated_at": "2022-09-04T14:38:32.589362Z",
"structure_string": "Np2 Sb2\n1.0\n3.143250 -0.000000 0.000000\n-0.000000 5.736663 0.000000\n0.000000 0.000000 5.736663\nNp Sb\n2 2\ndirect\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n",
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{
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"structure_string": "B2 I1\n1.0\n6.914507 0.214363 -1.231224\n1.422366 -3.876704 -0.058189\n-1.702104 -1.879266 -1.863623\nB I\n2 1\ndirect\n0.388821 0.271015 0.673449 B\n0.456441 0.203095 0.274983 B\n0.925373 0.918033 0.886247 I\n",
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{
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"elements": [
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"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
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{
"id": "jvasp-111955",
"created_at": "2022-09-04T14:38:42.760597Z",
"updated_at": "2022-09-04T14:38:42.760623Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.215098 0.023794 2.911190\n1.839907 7.953899 3.480433\n0.029722 0.023277 5.123243\nMn P O\n2 2 8\ndirect\n0.198677 0.258824 0.286939 Mn\n0.787022 0.758792 0.698642 Mn\n0.162118 0.626232 0.089536 P\n0.589546 0.126220 0.662136 P\n0.038808 0.776854 0.242914 O\n0.203407 0.457364 0.334419 O\n0.274622 0.146655 0.995123 O\n0.509429 0.117177 0.420225 O\n0.495143 0.646636 0.774673 O\n0.742880 0.276821 0.538981 O\n0.920185 0.617176 0.009431 O\n0.834526 0.957336 0.703336 O\n",
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"density_atomic": 0.07032457283764929,
"volume": 170.63736779038956,
"volume_molar": 8.563352064580135,
"formula_full": "Mn2 P2 O8",
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"spacegroup": 9
},
{
"id": "jvasp-74524",
"created_at": "2022-09-04T14:35:52.273738Z",
"updated_at": "2022-09-04T14:35:52.273753Z",
"structure_string": "Be2 Ga1 W1\n1.0\n1.706281 4.468261 0.041854\n-1.706238 4.468249 0.041858\n-0.000000 1.254714 3.146724\nBe Ga W\n2 1 1\ndirect\n0.996894 0.996888 0.003109 Be\n0.755486 0.755523 0.744494 Be\n0.499523 0.499462 0.500508 Ga\n0.248096 0.248130 0.251885 W\n",
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},
{
"id": "jvasp-36413",
"created_at": "2022-09-04T14:37:19.827688Z",
"updated_at": "2022-09-04T14:37:19.827714Z",
"structure_string": "Ba1 Si1 C1\n1.0\n4.775526 0.000000 0.000000\n0.000000 4.775526 0.000000\n-2.387763 -2.387763 3.986082\nBa Si C\n1 1 1\ndirect\n0.992232 0.992232 0.984463 Ba\n0.415620 0.415620 0.831239 Si\n0.630149 0.630149 0.260297 C\n",
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},
{
"id": "jvasp-75707",
"created_at": "2022-09-04T14:35:56.587696Z",
"updated_at": "2022-09-04T14:35:56.587726Z",
"structure_string": "Fe2 As1 Se1\n1.0\n0.000000 3.152462 3.152462\n3.152462 0.000000 3.152462\n3.152462 3.152462 0.000000\nFe As Se\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 Se\n",
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},
{
"id": "jvasp-119343",
"created_at": "2022-09-04T14:38:50.601656Z",
"updated_at": "2022-09-04T14:38:50.601674Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.815296 0.008139 1.468094\n0.881744 4.983345 2.899358\n-0.004094 0.021423 5.832403\nLi Cr Ni O\n4 3 1 8\ndirect\n-0.002063 0.502475 0.502476 Li\n0.002062 0.997526 0.997527 Li\n0.000000 0.992203 0.507797 Li\n0.000002 0.507799 0.992201 Li\n0.499999 0.249998 0.249998 Cr\n0.500000 0.249997 0.750003 Cr\n0.499999 0.750004 0.249997 Cr\n0.500001 0.750000 0.749999 Ni\n0.270499 0.615048 0.615047 O\n0.729500 0.884953 0.884951 O\n0.273564 0.121190 0.121191 O\n0.726439 0.378809 0.378809 O\n0.726736 0.365198 0.885601 O\n0.726736 0.885603 0.365198 O\n0.273266 0.134800 0.614398 O\n0.273265 0.614397 0.134801 O\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-44274",
"created_at": "2022-09-04T14:36:14.209748Z",
"updated_at": "2022-09-04T14:36:14.209769Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.633984 0.007584 -0.020796\n0.159607 5.460461 -0.052812\n0.154616 0.464820 7.462481\nMn O F\n6 7 5\ndirect\n0.447077 0.488133 0.007353 Mn\n0.522251 0.843878 0.672736 Mn\n0.544416 0.180103 0.323451 Mn\n0.990090 0.319435 0.666542 Mn\n0.984867 0.656305 0.339963 Mn\n-0.001038 0.002004 0.987036 Mn\n0.179300 0.291337 0.896803 O\n0.307891 0.793883 0.904894 O\n0.304399 0.481920 0.240438 O\n0.684789 0.199773 0.092555 O\n0.823536 0.014718 0.767263 O\n0.816418 0.380259 0.433109 O\n0.712126 0.869814 0.432727 O\n0.195216 0.648738 0.569046 F\n0.807086 0.692320 0.104736 F\n0.672314 0.506060 0.778129 F\n0.325171 0.159615 0.551293 F\n0.184097 0.971698 0.231921 F\n",
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
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{
"id": "jvasp-36041",
"created_at": "2022-09-04T14:37:17.865949Z",
"updated_at": "2022-09-04T14:37:17.865958Z",
"structure_string": "Pu1 Bi1\n1.0\n3.867761 0.000000 0.000000\n0.000000 3.867761 0.000000\n-0.000000 -0.000000 3.867761\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:15.131063Z",
"updated_at": "2022-09-04T14:37:15.131092Z",
"structure_string": "Pu1 Bi1\n1.0\n3.868040 -0.000000 0.000000\n0.000000 3.868040 -0.000000\n0.000000 0.000000 3.868040\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
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},
{
"id": "jvasp-113215",
"created_at": "2022-09-04T14:38:42.707974Z",
"updated_at": "2022-09-04T14:38:42.707996Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.824914 -0.004284 -1.459685\n-0.877193 4.964589 -0.003473\n-0.009044 0.005256 5.833576\nLi Cr Ni O\n4 3 1 8\ndirect\n0.496462 0.747731 0.871233 Li\n0.503539 0.252271 0.128769 Li\n0.501733 0.742112 0.378578 Li\n0.498268 0.257890 0.621424 Li\n0.000000 0.500000 0.000000 Cr\n0.000481 -0.000313 0.253175 Cr\n-0.000480 0.000314 0.746826 Cr\n0.000001 0.500000 0.500001 Ni\n0.223917 0.869873 0.055571 O\n0.776084 0.130129 0.944431 O\n0.229764 0.365217 0.297191 O\n0.773253 0.635859 0.182447 O\n0.230463 0.888304 0.558607 O\n0.769538 0.111698 0.441395 O\n0.226748 0.364142 0.817555 O\n0.770237 0.634784 0.702811 O\n",
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