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{
"id": "jvasp-30084",
"created_at": "2022-09-04T14:38:01.087327Z",
"updated_at": "2022-09-04T14:38:01.087351Z",
"structure_string": "Sn4 H4 C8 O12\n1.0\n5.426672 3.957825 -3.282686\n-5.426672 3.957825 3.282686\n0.090097 0.000000 8.269730\nSn H C O\n4 4 8 12\ndirect\n0.806613 0.193386 0.158124 Sn\n0.193386 0.806613 0.841876 Sn\n0.712529 0.712529 -0.000000 Sn\n0.287470 0.287470 -0.000000 Sn\n0.986774 0.221812 0.544314 H\n0.778187 0.013224 0.544314 H\n0.013225 0.778187 0.455687 H\n0.221812 0.986774 0.455687 H\n0.521960 0.292530 0.472680 C\n0.707469 0.478039 0.472680 C\n0.292530 0.521960 0.527321 C\n0.478039 0.707469 0.527321 C\n0.776259 0.408610 0.679048 C\n0.408610 0.776259 0.320952 C\n0.223740 0.591388 0.320952 C\n0.591389 0.223739 0.679048 C\n0.616998 0.383001 0.046478 O\n0.070160 0.527303 0.191398 O\n0.472696 0.929839 0.191398 O\n0.929839 0.472696 0.808602 O\n0.527303 0.070160 0.808602 O\n0.219047 0.364825 0.650159 O\n0.635174 0.780952 0.650159 O\n0.780953 0.635174 0.349841 O\n0.364825 0.219046 0.349841 O\n0.846044 0.153955 0.465501 O\n0.153956 0.846043 0.534500 O\n0.383001 0.616997 0.953523 O\n",
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{
"id": "jvasp-40660",
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"structure_string": "Li4 Cr2 Fe2 P4 O16\n1.0\n0.000000 4.670468 -0.056569\n5.843353 0.000000 0.000000\n0.000000 -0.189862 -9.918973\nLi Cr Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.490848 0.750000 0.230985 Cr\n0.509153 0.250000 0.769015 Cr\n0.989479 0.250000 0.269646 Fe\n0.010522 0.750000 0.730354 Fe\n0.576981 0.750000 0.905169 P\n0.081855 0.250000 0.593554 P\n0.918146 0.750000 0.406445 P\n0.423020 0.250000 0.094831 P\n0.715559 0.962054 0.832227 O\n0.715559 0.537945 0.832227 O\n0.220593 0.462217 0.668584 O\n0.220593 0.037783 0.668584 O\n0.753013 0.250000 0.595313 O\n0.794484 0.750000 0.550691 O\n0.205517 0.250000 0.449309 O\n0.751003 0.250000 0.094648 O\n0.779408 0.962217 0.331416 O\n0.779408 0.537783 0.331416 O\n0.284442 0.462054 0.167772 O\n0.284442 0.037946 0.167772 O\n0.248998 0.750000 0.905352 O\n0.706138 0.750000 0.050190 O\n0.246987 0.750000 0.404687 O\n0.293863 0.250000 0.949810 O\n",
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{
"id": "jvasp-40649",
"created_at": "2022-09-04T14:38:00.990256Z",
"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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"formula_full": "Li4 Mn3 Co2 Ni3 O16",
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{
"id": "jvasp-40662",
"created_at": "2022-09-04T14:37:43.818768Z",
"updated_at": "2022-09-04T14:37:43.818782Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 5.257952 0.091964\n6.102117 0.000000 0.000000\n0.000000 -4.462727 -9.510393\nLi Mn P O\n4 4 4 16\ndirect\n0.094198 0.359091 -0.071753 Li\n0.905802 0.859091 0.571753 Li\n0.094197 0.140910 0.428247 Li\n0.905802 0.640910 0.071753 Li\n0.552588 0.389825 0.331054 Mn\n0.447412 0.889825 0.168947 Mn\n0.552587 0.110176 0.831054 Mn\n0.447411 0.610176 0.668946 Mn\n0.105309 0.651302 0.366310 P\n0.894690 0.151302 0.133690 P\n0.105309 0.848698 0.866310 P\n0.894690 0.348698 0.633690 P\n0.215176 0.437528 0.452658 O\n0.190776 0.839632 0.476106 O\n0.809224 0.339632 0.023894 O\n0.784824 0.937528 0.047343 O\n0.778827 0.646097 0.272224 O\n0.752560 0.165158 0.236924 O\n0.247439 0.834843 0.763076 O\n0.247440 0.665158 0.263076 O\n0.215176 0.062472 0.952657 O\n0.190776 0.660369 -0.023894 O\n0.809223 0.160369 0.523894 O\n0.784823 0.562472 0.547343 O\n0.752559 0.334842 0.736924 O\n0.221172 0.146097 0.227777 O\n0.221172 0.353903 0.727776 O\n0.778827 0.853903 0.772224 O\n",
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"density_atomic": 0.09252125939571026,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
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{
"id": "jvasp-25813",
"created_at": "2022-09-04T14:37:43.827516Z",
"updated_at": "2022-09-04T14:37:43.827543Z",
"structure_string": "Li4 Nd4 Ge4 O16\n1.0\n5.144741 0.000000 0.000000\n-0.000000 5.423505 0.000000\n0.000000 0.000000 12.015636\nLi Nd Ge O\n4 4 4 16\ndirect\n0.500000 0.250000 0.734872 Li\n0.500000 0.750001 0.265128 Li\n0.000000 0.750001 0.765129 Li\n0.000000 0.250000 0.234872 Li\n0.500000 0.250000 0.386505 Nd\n0.500000 0.750001 0.613495 Nd\n0.000000 0.250000 0.886505 Nd\n0.000000 0.750001 0.113495 Nd\n0.000000 0.250000 0.609861 Ge\n0.000000 0.750001 0.390139 Ge\n0.500000 0.250000 0.109861 Ge\n0.500000 0.750001 0.890139 Ge\n0.750651 0.416931 0.042145 O\n0.750651 0.916931 0.957855 O\n0.177682 0.953561 0.296938 O\n0.249349 0.083070 0.042145 O\n0.250651 0.083070 0.542145 O\n0.822318 0.546440 0.296938 O\n0.749349 0.916931 0.457855 O\n0.250651 0.583070 0.457855 O\n0.322318 0.453561 0.203063 O\n0.822318 0.046440 0.703063 O\n0.677682 0.046440 0.203063 O\n0.677682 0.546440 0.796938 O\n0.749349 0.416931 0.542145 O\n0.249349 0.583070 0.957855 O\n0.322318 0.953561 0.796938 O\n0.177682 0.453561 0.703063 O\n",
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{
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"created_at": "2022-09-04T14:37:59.473695Z",
"updated_at": "2022-09-04T14:37:59.473715Z",
"structure_string": "V8 O20\n1.0\n11.735801 0.000000 0.000000\n0.000000 8.581358 0.000000\n0.000000 -0.000000 3.563978\nV O\n8 20\ndirect\n0.852165 0.944629 0.600048 V\n0.647835 0.555371 0.099956 V\n0.647835 0.055371 0.100048 V\n0.352165 0.555371 0.099956 V\n0.352165 0.055371 0.100048 V\n0.147835 0.944629 0.600048 V\n0.147835 0.444629 0.599957 V\n0.852166 0.444629 0.599957 V\n0.681808 0.502062 0.599955 O\n0.853913 0.256939 0.599969 O\n0.818192 0.497939 0.099955 O\n0.818193 0.997940 0.100048 O\n0.681807 0.002060 0.600048 O\n0.853913 0.756937 0.600032 O\n0.000000 0.996280 0.600066 O\n0.500000 0.003720 0.100066 O\n0.500000 0.503717 0.099932 O\n0.353913 0.243064 0.100031 O\n0.353913 0.743061 0.099969 O\n0.318192 0.502062 0.599955 O\n0.318193 0.002060 0.600048 O\n0.181808 0.497939 0.099955 O\n0.181807 0.997940 0.100048 O\n0.146087 0.756937 0.600032 O\n0.146088 0.256939 0.599969 O\n0.000000 0.496283 0.599932 O\n0.646087 0.243064 0.100031 O\n0.646088 0.743061 0.099969 O\n",
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{
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"created_at": "2022-09-04T14:37:54.441162Z",
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"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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{
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"created_at": "2022-09-04T14:38:00.950242Z",
"updated_at": "2022-09-04T14:38:00.950263Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068890 4.046182 4.068890\n4.046182 -4.068890 4.068890\n4.091599 4.091599 -4.091599\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 -0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n-0.000000 0.500000 -0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.644637 0.960807 0.686227 H\n0.355363 0.039193 0.313773 H\n0.282007 0.830685 0.454158 H\n0.830685 0.548679 0.376527 H\n0.169315 0.451321 0.623472 H\n0.717993 0.169315 0.545841 H\n0.960807 0.316171 0.274580 H\n0.683828 0.644637 0.958409 H\n0.316171 0.355363 0.041591 H\n0.548679 0.717993 0.172151 H\n0.451321 0.282007 0.827848 H\n0.039193 0.683828 0.725420 H\n0.839669 0.169089 0.669693 O\n0.160331 0.830911 0.330307 O\n0.830911 0.670580 0.500604 O\n0.169089 0.329420 0.499395 O\n0.164770 0.684533 0.847244 O\n0.315467 0.480237 0.162711 O\n0.684533 0.519763 0.837289 O\n0.670580 0.839669 0.169975 O\n0.329420 0.160331 0.830025 O\n0.480237 0.164770 0.317526 O\n0.835230 0.315467 0.152755 O\n0.519763 0.835230 0.682474 O\n",
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{
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"created_at": "2022-09-04T14:37:58.887368Z",
"updated_at": "2022-09-04T14:37:58.887389Z",
"structure_string": "Ba2 Sn2 Ge6 O18\n1.0\n3.495801 -6.054905 0.000000\n3.495801 6.054905 -0.000000\n0.000000 -0.000000 10.406532\nBa Sn Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.073002 0.294692 0.250000 Ge\n0.705308 0.778310 0.250000 Ge\n0.221690 0.926998 0.250000 Ge\n0.221690 0.294692 0.750000 Ge\n0.073002 0.778309 0.750000 Ge\n0.705308 0.926998 0.750000 Ge\n0.568273 0.926451 0.891602 O\n0.073549 0.431727 0.391602 O\n0.358178 0.926450 0.391602 O\n0.073549 0.431727 0.108398 O\n0.358178 0.926450 0.108398 O\n0.568273 0.641822 0.108398 O\n0.358178 0.431727 0.891602 O\n0.568273 0.926451 0.608398 O\n0.793780 0.066029 0.250000 O\n0.073549 0.641822 0.891602 O\n0.272249 0.206220 0.250000 O\n0.933971 0.727751 0.250000 O\n0.073549 0.641822 0.608398 O\n0.793780 0.727751 0.750000 O\n0.933971 0.206220 0.750000 O\n0.272249 0.066029 0.750000 O\n0.358178 0.431727 0.608398 O\n0.568273 0.641822 0.391602 O\n",
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"formula_full": "Ba2 Sn2 Ge6 O18",
"formula_reduced": "BaSn(GeO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 1.999323358571428,
"spacegroup": 188
},
{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9511585930731417,
"density_atomic": 0.07931509365543579,
"volume": 353.0223405098513,
"volume_molar": 7.592679378482052,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.546205248768473,
"spacegroup": 33
},
{
"id": "jvasp-44550",
"created_at": "2022-09-04T14:37:54.341476Z",
"updated_at": "2022-09-04T14:37:54.341493Z",
"structure_string": "Sr4 Lu8 O16\n1.0\n3.327710 -0.000000 0.000000\n0.000000 9.952671 0.000000\n0.000000 0.000000 11.711247\nSr Lu O\n4 8 16\ndirect\n0.750000 0.246358 0.650882 Sr\n0.250000 0.253642 0.150881 Sr\n0.750000 0.746358 0.849119 Sr\n0.250000 0.753642 0.349119 Sr\n0.250000 0.926370 0.111865 Lu\n0.250000 0.921518 0.608725 Lu\n0.750000 0.573630 0.611865 Lu\n0.750000 0.578482 0.108725 Lu\n0.250000 0.421518 0.891275 Lu\n0.750000 0.078482 0.391275 Lu\n0.750000 0.073630 0.888135 Lu\n0.250000 0.426370 0.388135 Lu\n0.250000 0.518029 0.216723 O\n0.750000 0.878268 0.479875 O\n0.750000 0.790163 0.168547 O\n0.250000 0.709837 0.668547 O\n0.250000 0.621732 0.979875 O\n0.750000 0.574968 0.423969 O\n0.750000 0.481971 0.783277 O\n0.750000 0.074968 0.076031 O\n0.750000 0.378268 0.020125 O\n0.750000 0.290163 0.331453 O\n0.250000 0.209837 0.831453 O\n0.250000 0.121732 0.520125 O\n0.250000 0.925032 0.923969 O\n0.250000 0.018029 0.283277 O\n0.250000 0.425032 0.576032 O\n0.750000 0.981971 0.716723 O\n",
"nsites": 28,
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"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-O-Sr",
"density": 8.588878287199917,
"density_atomic": 0.07218879139001864,
"volume": 387.8718490897395,
"volume_molar": 8.342210257356745,
"formula_full": "Sr4 Lu8 O16",
"formula_reduced": "SrLu2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3836445442857142,
"spacegroup": 62
}
]
}