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{
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{
"id": "jvasp-15140",
"created_at": "2022-09-04T14:37:12.055686Z",
"updated_at": "2022-09-04T14:37:12.055715Z",
"structure_string": "Tb1 Si2 Rh2\n1.0\n3.815317 -0.000000 -1.431273\n-0.536927 3.777348 -1.431273\n-0.011374 -0.013105 5.770526\nTb Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621859 0.621859 0.243717 Si\n0.378143 0.378143 0.756286 Si\n0.250000 0.750001 0.500001 Rh\n0.750001 0.250001 0.500001 Rh\n",
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{
"id": "jvasp-101149",
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"structure_string": "Mn1 Co1 Sn1 Rh1\n1.0\n3.767307 0.000000 2.175055\n1.255769 3.551851 2.175055\n-0.000000 -0.000000 4.350111\nMn Co Sn Rh\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750001 0.750000 0.750001 Co\n0.500001 0.500000 0.500001 Sn\n0.250000 0.250000 0.250000 Rh\n",
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{
"id": "jvasp-16739",
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"structure_string": "V1 Pt2\n1.0\n2.629392 -0.000000 -0.784554\n-0.454121 3.478726 -1.521962\n0.008998 0.011762 4.828566\nV Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.660192 0.660192 0.320385 Pt\n0.339809 0.339808 0.679618 Pt\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-98475",
"created_at": "2022-09-04T14:35:47.204228Z",
"updated_at": "2022-09-04T14:35:47.204246Z",
"structure_string": "Ca2 Mn2 Si4 O12\n1.0\n5.196130 -0.021263 0.999014\n1.186152 6.622948 0.601187\n-0.023994 0.025241 6.755043\nCa Mn Si O\n2 2 4 12\ndirect\n0.750001 0.302589 0.697411 Ca\n0.250000 0.697411 0.302588 Ca\n0.250000 0.095700 0.904300 Mn\n0.749999 0.904301 0.095699 Mn\n0.734105 0.805628 0.619746 Si\n0.765895 0.380255 0.194371 Si\n0.234106 0.619746 0.805628 Si\n0.265895 0.194371 0.380255 Si\n0.152404 0.786536 0.973542 O\n0.347598 0.026459 0.213464 O\n0.509603 0.326487 0.372450 O\n0.668563 0.608621 0.117800 O\n0.831435 0.882202 0.391380 O\n0.331436 0.391380 0.882201 O\n0.168564 0.117800 0.608620 O\n0.009602 0.372451 0.326487 O\n0.490398 0.673515 0.627549 O\n-0.009603 0.627550 0.673515 O\n0.847597 0.213465 0.026459 O\n0.652403 0.973542 0.786535 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08593039798754981,
"volume": 232.7465072708931,
"volume_molar": 7.008161140918409,
"formula_full": "Ca2 Mn2 Si4 O12",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-91243",
"created_at": "2022-09-04T14:36:08.689423Z",
"updated_at": "2022-09-04T14:36:08.689445Z",
"structure_string": "Sr4 Zr4 Si8 O28\n1.0\n7.253854 0.000000 -2.918414\n0.000000 8.115250 0.000000\n0.011966 0.000000 10.167016\nSr Zr Si O\n4 4 8 28\ndirect\n0.283417 0.482158 0.294687 Sr\n0.716583 0.982158 0.205313 Sr\n0.283417 0.017842 0.794687 Sr\n0.716583 0.517842 0.705314 Sr\n0.256709 0.489202 0.744792 Zr\n0.743292 0.989202 0.755209 Zr\n0.743291 0.510798 0.255209 Zr\n0.256708 0.010798 0.244792 Zr\n0.066212 0.246929 0.458529 Si\n0.933788 0.746929 0.041471 Si\n0.933788 0.753071 0.541472 Si\n0.675196 0.213394 0.461201 Si\n0.324804 0.713394 0.038800 Si\n0.324804 0.786606 0.538800 Si\n0.675196 0.286606 0.961201 Si\n0.066212 0.253071 0.958529 Si\n0.807886 0.731281 0.374172 O\n0.012241 0.078520 0.870797 O\n0.987759 0.578520 0.629204 O\n0.987759 0.921480 0.129204 O\n0.012241 0.421480 0.370797 O\n0.192113 0.231281 0.125828 O\n0.631121 0.093739 0.906589 O\n0.868370 0.345907 0.939342 O\n0.368879 0.593739 0.593412 O\n0.368879 0.906261 0.093412 O\n0.631121 0.406261 0.406589 O\n0.695847 0.293487 0.126816 O\n0.304152 0.793487 0.373185 O\n0.304152 0.706513 0.873185 O\n0.695848 0.206513 0.626816 O\n0.525164 0.409521 0.850463 O\n0.192113 0.268719 0.625829 O\n0.474836 0.909521 0.649538 O\n0.525164 0.090479 0.350463 O\n0.172831 0.366613 0.882129 O\n0.827169 0.866613 0.617872 O\n0.827169 0.633387 0.117872 O\n0.172831 0.133387 0.382128 O\n0.868370 0.154093 0.439342 O\n0.131630 0.654093 0.060658 O\n0.131630 0.845907 0.560658 O\n0.474836 0.590479 0.149538 O\n0.807887 0.768719 0.874172 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.849304466145516,
"density_atomic": 0.07348232004410067,
"volume": 598.7834893290419,
"volume_molar": 8.195360130689656,
"formula_full": "Sr4 Zr4 Si8 O28",
"formula_reduced": "SrZrSi2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 14
},
{
"id": "jvasp-19076",
"created_at": "2022-09-04T14:37:03.701621Z",
"updated_at": "2022-09-04T14:37:03.701639Z",
"structure_string": "Sr4 Nb4 O14\n1.0\n3.969284 0.000000 -0.586399\n0.000000 5.785362 0.000000\n-0.013801 -0.000000 13.633656\nSr Nb O\n4 4 14\ndirect\n0.551441 0.970194 0.102882 Sr\n0.448559 0.470194 0.897118 Sr\n0.706390 0.540301 0.412781 Sr\n0.293609 0.040301 0.587219 Sr\n0.941499 0.970450 0.883001 Nb\n0.162321 0.002578 0.324642 Nb\n0.837679 0.502577 0.675358 Nb\n0.058500 0.470451 0.117000 Nb\n0.650945 0.965216 0.301891 O\n0.349055 0.465216 0.698110 O\n0.113225 0.667159 0.226451 O\n0.451519 0.943617 0.903038 O\n0.990888 0.227102 0.981778 O\n0.783529 0.292411 0.567059 O\n0.216470 0.792410 0.432942 O\n0.199691 0.270754 0.399382 O\n0.800308 0.770754 0.600619 O\n0.091758 0.160336 0.183515 O\n0.908242 0.660336 0.816485 O\n0.548481 0.443617 0.096962 O\n0.009111 0.727102 0.018222 O\n0.886774 0.167159 0.773549 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.018740336517548,
"density_atomic": 0.07028013536353934,
"volume": 313.0329770453656,
"volume_molar": 8.568766592222913,
"formula_full": "Sr4 Nb4 O14",
"formula_reduced": "Sr2Nb2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 36
},
{
"id": "jvasp-40773",
"created_at": "2022-09-04T14:37:46.883895Z",
"updated_at": "2022-09-04T14:37:46.883930Z",
"structure_string": "V1 Fe1 Se1\n1.0\n3.394753 -0.000000 1.959961\n1.131585 3.200604 1.959961\n0.000000 0.000000 3.919924\nV Fe Se\n1 1 1\ndirect\n0.499999 0.499999 0.500000 V\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "V1 Fe1 Se1",
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"spacegroup": 216
},
{
"id": "jvasp-112295",
"created_at": "2022-09-04T14:38:26.342520Z",
"updated_at": "2022-09-04T14:38:26.342545Z",
"structure_string": "Li4 H8 N4\n1.0\n3.967154 -0.000000 0.000000\n0.000000 4.629164 0.000000\n0.000000 -0.000000 5.430160\nLi H N\n4 8 4\ndirect\n0.250000 0.628553 0.120479 Li\n0.250000 0.128553 0.379521 Li\n0.749999 0.371446 0.879521 Li\n0.749999 0.871446 0.620479 Li\n0.250000 0.242996 0.822234 H\n0.250000 0.742995 0.677766 H\n0.749999 0.757004 0.177766 H\n0.749999 0.257004 0.322234 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 -0.000000 H\n-0.000000 0.500000 0.500000 H\n0.250000 0.197715 0.008376 N\n0.250000 0.697715 0.491624 N\n0.749999 0.802284 -0.008376 N\n0.749999 0.302284 0.508376 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.5295174318000042,
"density_atomic": 0.160444830855754,
"volume": 99.72275151939677,
"volume_molar": 3.7534027914019448,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
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"spacegroup": 62
},
{
"id": "jvasp-42468",
"created_at": "2022-09-04T14:36:43.905593Z",
"updated_at": "2022-09-04T14:36:43.905620Z",
"structure_string": "Sm1 Fe2 O4\n1.0\n3.540291 0.000202 0.001078\n1.769716 3.066014 0.017694\n1.767856 0.976356 8.137747\nSm Fe O\n1 2 4\ndirect\n-0.003223 -0.003175 0.009620 Sm\n0.209736 0.209880 0.370622 Fe\n0.789799 0.789441 0.631058 Fe\n0.130914 0.130687 0.607524 O\n0.287116 0.287219 0.138549 O\n0.710397 0.710435 0.868745 O\n0.875269 0.875513 0.373883 O\n",
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"formula_full": "Sm1 Fe2 O4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-116765",
"created_at": "2022-09-04T14:38:52.841260Z",
"updated_at": "2022-09-04T14:38:52.841296Z",
"structure_string": "Sr2 La4 Mn4 O14\n1.0\n5.358649 -0.000211 -1.453666\n-0.000220 5.485541 0.000026\n-0.018072 0.000043 10.535704\nSr La Mn O\n2 4 4 14\ndirect\n0.676733 0.000087 0.364817 Sr\n0.188134 0.500021 0.364896 Sr\n0.505243 -0.000081 0.007019 La\n0.002622 0.499980 0.007304 La\n0.827923 0.499933 0.633846 La\n0.305276 0.000139 0.633805 La\n0.901437 -0.000026 0.806677 Mn\n0.096075 -0.000025 0.197086 Mn\n0.405073 0.500010 0.806681 Mn\n0.601252 0.500035 0.197072 Mn\n0.335808 0.249855 0.171093 O\n0.849307 0.750115 0.198582 O\n0.643072 0.250011 0.786303 O\n0.162717 0.749872 0.825822 O\n0.163061 0.249902 0.826099 O\n0.642719 0.750171 0.785995 O\n0.255478 0.499593 0.606248 O\n0.948448 -0.000355 0.995388 O\n0.232147 -0.000001 0.407024 O\n0.674833 0.499979 0.407045 O\n0.335623 0.749907 0.171203 O\n0.850471 0.000323 0.606227 O\n0.547082 0.500399 0.995369 O\n0.849469 0.250148 0.198394 O\n",
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],
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"formula_full": "Sr2 La4 Mn4 O14",
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},
{
"id": "jvasp-111117",
"created_at": "2022-09-04T14:38:37.047523Z",
"updated_at": "2022-09-04T14:38:37.047551Z",
"structure_string": "Mo1 S2\n1.0\n3.224750 -0.000000 0.000000\n-1.612376 2.792715 0.000000\n0.000000 0.000000 6.031039\nMo S\n1 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666668 0.239607 S\n0.666666 0.333334 0.760393 S\n",
"nsites": 3,
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"elements": [
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],
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"volume": 54.3143774425839,
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"formula_full": "Mo1 S2",
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"spacegroup": 164
},
{
"id": "jvasp-45178",
"created_at": "2022-09-04T14:37:59.212734Z",
"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
"nsites": 26,
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"elements": [
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],
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"volume": 252.9601499900061,
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"formula_full": "Li6 Fe2 Si2 B2 O14",
"formula_reduced": "Li3FeSiBO7",
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}
]
}