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{
"id": "jvasp-43210",
"created_at": "2022-09-04T14:36:20.921409Z",
"updated_at": "2022-09-04T14:36:20.921434Z",
"structure_string": "Li4 Mn4 Sb2 O12\n1.0\n5.307996 0.193092 -0.000000\n-2.500521 4.686099 0.000000\n0.000000 -0.000000 10.059660\nLi Mn Sb O\n4 4 2 12\ndirect\n0.100510 0.600510 0.750000 Li\n0.399490 0.899490 0.250000 Li\n0.600510 0.100510 0.750000 Li\n0.899490 0.399490 0.250000 Li\n0.162301 0.837699 0.500000 Mn\n0.337699 0.662301 0.000000 Mn\n0.662301 0.337699 0.000000 Mn\n0.837700 0.162300 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.565888 0.195765 0.386509 O\n0.842056 0.842056 0.408211 O\n0.304235 0.934113 0.886509 O\n0.657945 0.657944 0.908211 O\n0.342056 0.342056 0.091789 O\n0.065888 0.695765 0.113491 O\n0.434113 0.804235 0.613491 O\n0.195765 0.565887 0.386509 O\n0.934113 0.304235 0.886509 O\n0.804236 0.434112 0.613491 O\n0.157944 0.157944 0.591789 O\n0.695765 0.065887 0.113491 O\n",
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{
"id": "jvasp-34309",
"created_at": "2022-09-04T14:37:07.867799Z",
"updated_at": "2022-09-04T14:37:07.867814Z",
"structure_string": "Na2 Ag2 N4 O8\n1.0\n6.163107 -0.042366 -2.273902\n-2.962155 5.404750 -2.273902\n0.077321 0.129532 6.768981\nNa Ag N O\n2 2 4 8\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.249999 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.020604 0.979397 0.500000 N\n0.479398 0.520602 0.500000 N\n0.797044 0.202955 0.000000 N\n0.202956 0.797044 0.000001 N\n0.594073 0.124455 0.820590 O\n0.828585 0.916850 0.314443 O\n0.303866 0.773483 0.179410 O\n0.485859 0.397591 0.314443 O\n0.602409 0.514141 0.685558 O\n0.875545 0.405926 0.179410 O\n0.226517 0.696135 0.820591 O\n0.083149 0.171416 0.685557 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.070092084775481,
"volume": 228.27113862073313,
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"formula_full": "Na2 Ag2 N4 O8",
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"spacegroup": 22
},
{
"id": "jvasp-102634",
"created_at": "2022-09-04T14:36:53.037571Z",
"updated_at": "2022-09-04T14:36:53.037593Z",
"structure_string": "K2 Ta1 Nb1 O6\n1.0\n4.936762 -0.000000 2.850241\n1.645587 4.654424 2.850241\n-0.000000 -0.000000 5.700481\nK Ta Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Nb\n0.748946 0.251054 0.251054 O\n0.251055 0.748945 0.748946 O\n0.251055 0.748945 0.251054 O\n0.748946 0.251054 0.748946 O\n0.251054 0.251054 0.748946 O\n0.748946 0.748945 0.251054 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.68006475608578,
"density_atomic": 0.07634495856281891,
"volume": 130.98441846388195,
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"formula_full": "K2 Ta1 Nb1 O6",
"formula_reduced": "K2TaNbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-17863",
"created_at": "2022-09-04T14:37:27.943346Z",
"updated_at": "2022-09-04T14:37:27.943372Z",
"structure_string": "Fe6 Sn2\n1.0\n2.730786 -4.729861 0.000000\n2.730786 4.729861 -0.000000\n-0.000000 0.000000 4.290037\nFe Sn\n6 2\ndirect\n0.699553 0.849777 0.250000 Fe\n0.849777 0.150224 0.750001 Fe\n0.300449 0.150224 0.750001 Fe\n0.150224 0.849777 0.250000 Fe\n0.150224 0.300449 0.250000 Fe\n0.849777 0.699553 0.750001 Fe\n0.666668 0.333334 0.250000 Sn\n0.333334 0.666668 0.750001 Sn\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.07218765063732517,
"volume": 110.82227956402753,
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"spacegroup": 194
},
{
"id": "jvasp-91941",
"created_at": "2022-09-04T14:38:07.092061Z",
"updated_at": "2022-09-04T14:38:07.092078Z",
"structure_string": "Fe6 Sn2\n1.0\n0.000000 -0.000000 -4.289801\n-2.730991 -4.730191 -0.000000\n-2.730991 4.730191 0.000000\nFe Sn\n6 2\ndirect\n0.750000 0.150241 0.300455 Fe\n0.750000 0.150198 0.849802 Fe\n0.750000 0.699545 0.849758 Fe\n0.250000 0.849758 0.699545 Fe\n0.250000 0.849802 0.150198 Fe\n0.250000 0.300455 0.150241 Fe\n0.750000 0.666680 0.333320 Sn\n0.250000 0.333320 0.666680 Sn\n",
"nsites": 8,
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"elements": [
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"density": 8.577306203342289,
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},
{
"id": "jvasp-29503",
"created_at": "2022-09-04T14:37:05.395036Z",
"updated_at": "2022-09-04T14:37:05.395062Z",
"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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"density": 3.336557031953463,
"density_atomic": 0.07379380159569891,
"volume": 487.84585184046495,
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"formula_full": "Tc4 S4 O24 F4",
"formula_reduced": "TcSO6F",
"formula_anonymous": "ABCD6",
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"spacegroup": 14
},
{
"id": "jvasp-67745",
"created_at": "2022-09-04T14:36:01.757936Z",
"updated_at": "2022-09-04T14:36:01.757965Z",
"structure_string": "Hf1 Be1 Pt1\n1.0\n2.037504 -3.529060 -0.000000\n2.037504 3.529060 0.000000\n-0.000000 0.000000 3.235346\nHf Be Pt\n1 1 1\ndirect\n0.666666 0.333332 0.333326 Hf\n0.000000 0.000000 0.833334 Be\n0.333332 0.666666 0.833343 Pt\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.06447821622592288,
"volume": 46.52734172248824,
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"spacegroup": 187
},
{
"id": "jvasp-44433",
"created_at": "2022-09-04T14:38:10.484726Z",
"updated_at": "2022-09-04T14:38:10.484756Z",
"structure_string": "Li10 W2 N2 O8\n1.0\n4.595018 2.455129 0.000000\n-4.595018 2.455129 0.000000\n0.000000 0.000000 9.626159\nLi W N O\n10 2 2 8\ndirect\n0.234708 0.800034 0.995572 Li\n0.199967 0.765292 0.495572 Li\n0.438163 0.823535 0.743201 Li\n0.176465 0.561837 0.243201 Li\n0.427176 0.427176 0.472946 Li\n0.572824 0.572824 0.972946 Li\n0.823535 0.438163 0.743201 Li\n0.561837 0.176465 0.243201 Li\n0.800034 0.234708 0.995572 Li\n0.765292 0.199967 0.495572 Li\n0.182590 0.182590 0.751036 W\n0.817410 0.817410 0.251036 W\n0.178533 0.178533 0.267556 N\n0.821467 0.821467 0.767556 N\n0.541908 0.837938 0.379622 O\n0.162062 0.458092 0.879622 O\n0.578772 0.871840 0.111071 O\n0.128160 0.421228 0.611071 O\n0.871840 0.578772 0.111071 O\n0.421228 0.128160 0.611071 O\n0.837938 0.541908 0.379622 O\n0.458092 0.162062 0.879622 O\n",
"nsites": 22,
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],
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"density": 4.534521199582258,
"density_atomic": 0.101292693821155,
"volume": 217.19236768294238,
"volume_molar": 5.945286409928882,
"formula_full": "Li10 W2 N2 O8",
"formula_reduced": "Li5WNO4",
"formula_anonymous": "ABC4D5",
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"spacegroup": 36
},
{
"id": "jvasp-102832",
"created_at": "2022-09-04T14:36:51.797944Z",
"updated_at": "2022-09-04T14:36:51.797966Z",
"structure_string": "Ni1 P2 O7\n1.0\n4.952950 -0.006706 -0.717181\n1.062716 4.837601 0.717180\n-0.019975 0.024874 4.368609\nNi P O\n1 2 7\ndirect\n0.110505 0.110505 0.000000 Ni\n0.259622 0.671398 0.592378 P\n0.671400 0.259619 0.407623 P\n0.809913 0.058148 0.723082 O\n0.131233 0.443084 0.731292 O\n0.864289 0.345254 0.184269 O\n0.345257 0.864287 0.815732 O\n0.550991 0.550988 0.500000 O\n0.058150 0.809912 0.276918 O\n0.443085 0.131231 0.268709 O\n",
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"density_atomic": 0.09566795042339354,
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"formula_full": "Ni1 P2 O7",
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"spacegroup": 5
},
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
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"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
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"formula_full": "Mg2 Cr3 Fe1 S8",
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},
{
"id": "jvasp-111653",
"created_at": "2022-09-04T14:38:52.511987Z",
"updated_at": "2022-09-04T14:38:52.512016Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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],
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"volume": 198.48015538637335,
"volume_molar": 4.980314307514219,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "jvasp-46779",
"created_at": "2022-09-04T14:38:08.937650Z",
"updated_at": "2022-09-04T14:38:08.937682Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.194369 -0.014040 0.001589\n-0.151051 5.193202 0.009547\n-0.080167 -0.092207 6.360960\nLi Co Si O\n3 2 2 8\ndirect\n0.826514 0.173181 0.494747 Li\n0.316020 0.316001 0.736714 Li\n0.173097 0.826422 0.494739 Li\n0.813096 0.191821 0.004923 Co\n0.191728 0.813018 0.004984 Co\n0.685997 0.686085 0.740606 Si\n0.329316 0.329241 0.259473 Si\n0.820697 0.820849 0.959436 O\n0.715693 0.366698 0.757616 O\n0.813297 0.813484 0.540623 O\n0.638981 0.274724 0.245390 O\n0.366512 0.715495 0.757635 O\n0.204638 0.204478 0.467177 O\n0.274494 0.638783 0.245403 O\n0.196506 0.196343 0.033460 O\n",
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],
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"volume": 171.5812649359468,
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"formula_full": "Li3 Co2 Si2 O8",
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}
]
}