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{
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"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
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{
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"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
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{
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"structure_string": "Sm6 Cu2 Si2 S14\n1.0\n5.029732 -8.711752 0.000000\n5.029732 8.711752 -0.000000\n0.000000 -0.000000 5.735178\nSm Cu Si S\n6 2 2 14\ndirect\n0.769035 0.126344 0.750574 Sm\n0.873655 0.642691 0.750574 Sm\n0.230964 0.873655 0.250574 Sm\n0.126344 0.357309 0.250574 Sm\n0.357309 0.230964 0.750574 Sm\n0.642691 0.769035 0.250574 Sm\n0.000000 0.000000 0.721391 Cu\n0.000000 0.000000 0.221391 Cu\n0.333333 0.666667 0.836224 Si\n0.666667 0.333333 0.336224 Si\n0.165336 0.909458 0.733352 S\n0.744121 0.834663 0.733352 S\n0.108791 0.585342 0.982658 S\n0.666667 0.333333 0.967922 S\n0.255879 0.165336 0.233352 S\n0.333333 0.666667 0.467922 S\n0.414658 0.523449 0.982658 S\n0.891209 0.414658 0.482658 S\n0.476551 0.891209 0.982658 S\n0.523449 0.108791 0.482658 S\n0.585342 0.476551 0.482658 S\n0.090542 0.255879 0.733352 S\n0.909458 0.744121 0.233352 S\n0.834663 0.090542 0.233352 S\n",
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{
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"structure_string": "La10 Co2 Ge6\n1.0\n9.006519 -0.000000 0.000000\n-4.503259 7.799875 0.000000\n-0.000000 -0.000000 7.155724\nLa Co Ge\n10 2 6\ndirect\n0.238478 0.000000 0.250000 La\n0.333333 0.666666 0.500000 La\n0.666667 0.333333 -0.000000 La\n0.333333 0.666666 -0.000000 La\n0.238478 0.238478 0.750000 La\n0.666667 0.333333 0.500000 La\n-0.000000 0.761521 0.750000 La\n-0.000000 0.238478 0.250000 La\n0.761522 0.000000 0.750000 La\n0.761522 0.761521 0.250000 La\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.408804 0.408803 0.250000 Ge\n0.591196 0.000000 0.250000 Ge\n0.408804 0.000000 0.750000 Ge\n-0.000000 0.591196 0.250000 Ge\n-0.000000 0.408803 0.750000 Ge\n0.591196 0.591196 0.750000 Ge\n",
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{
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"created_at": "2022-09-04T14:35:47.140506Z",
"updated_at": "2022-09-04T14:35:47.140544Z",
"structure_string": "Rb10 Co4 O8\n1.0\n6.970522 0.012241 0.044657\n2.911784 7.566104 4.353746\n-0.040095 0.051503 9.568298\nRb Co O\n10 4 8\ndirect\n0.903529 0.829050 0.779845 Rb\n0.096472 0.170949 0.220157 Rb\n0.897277 0.437620 0.781367 Rb\n0.102723 0.562379 0.218634 Rb\n0.730483 0.050055 0.024409 Rb\n0.269518 0.949944 0.975593 Rb\n0.375536 0.363615 0.634526 Rb\n0.624464 0.636384 0.365476 Rb\n0.619308 0.172487 0.380359 Rb\n0.380693 0.827512 0.619642 Rb\n0.013850 0.209391 0.576445 Co\n0.986150 0.790608 0.423557 Co\n0.616401 0.575866 0.030969 Co\n0.383599 0.424133 0.969033 Co\n0.806012 0.206688 0.680473 O\n0.688792 0.737599 0.045032 O\n0.311208 0.262400 0.954969 O\n0.230793 0.205277 0.483230 O\n0.769207 0.794722 0.516771 O\n0.318691 0.644516 0.952046 O\n0.681309 0.355483 0.047955 O\n0.193989 0.793311 0.319528 O\n",
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"updated_at": "2022-09-04T14:36:59.791462Z",
"structure_string": "K3 Bi1 I6\n1.0\n7.729720 -0.000000 4.462756\n2.576573 7.287650 4.462756\n-0.000000 -0.000000 8.925512\nK Bi I\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.757698 0.242302 0.242302 I\n0.242301 0.242302 0.757699 I\n0.242301 0.757699 0.757699 I\n0.242301 0.757699 0.242302 I\n0.757698 0.242302 0.757699 I\n0.757698 0.757699 0.242302 I\n",
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{
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"structure_string": "Tl8 Si2 S8\n1.0\n7.264146 0.003583 2.191178\n2.267998 8.141493 0.912047\n-0.017006 0.005720 8.500543\nTl Si S\n8 2 8\ndirect\n0.486510 0.597757 0.372662 Tl\n0.581234 0.992936 0.245249 Tl\n0.081233 0.245249 0.992936 Tl\n0.552717 0.405729 0.981564 Tl\n0.052717 0.981563 0.405730 Tl\n0.576943 0.785731 0.786900 Tl\n0.076942 0.786900 0.785731 Tl\n-0.013491 0.372662 0.597758 Tl\n0.028921 0.619283 0.201251 Si\n0.528921 0.201250 0.619284 Si\n0.204382 0.780463 0.086762 S\n0.352234 0.050389 0.603235 S\n0.844344 0.720682 0.430516 S\n0.203919 0.379148 0.248139 S\n0.703919 0.248139 0.379148 S\n0.704382 0.086761 0.780464 S\n0.852235 0.603235 0.050390 S\n0.344343 0.430515 0.720682 S\n",
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{
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"structure_string": "Ba2 Th2 Br12\n1.0\n4.570330 0.000000 0.000000\n0.000000 9.486416 0.000000\n0.000000 -0.000000 11.601913\nBa Th Br\n2 2 12\ndirect\n0.500000 0.250000 0.252193 Ba\n0.500000 0.750000 0.747807 Ba\n0.000000 0.250000 0.731589 Th\n0.000000 0.750000 0.268411 Th\n0.000000 0.535571 0.849846 Br\n0.000000 0.250000 0.459968 Br\n0.500000 0.750000 0.089483 Br\n0.500000 0.250000 0.910516 Br\n0.000000 0.750000 0.540032 Br\n0.500000 0.927956 0.362371 Br\n0.000000 0.964430 0.849846 Br\n0.000000 0.464430 0.150154 Br\n0.500000 0.072044 0.637629 Br\n0.500000 0.427956 0.637629 Br\n0.000000 0.035571 0.150154 Br\n0.500000 0.572044 0.362371 Br\n",
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"created_at": "2022-09-04T14:36:31.269801Z",
"updated_at": "2022-09-04T14:36:31.269827Z",
"structure_string": "Nb4 P6 O24\n1.0\n7.685736 -0.035308 4.679281\n2.612159 7.228306 4.679281\n-0.050549 -0.035308 8.997980\nNb P O\n4 6 24\ndirect\n0.139889 0.139889 0.139889 Nb\n0.639889 0.639889 0.639889 Nb\n0.360111 0.360111 0.360111 Nb\n0.860111 0.860111 0.860110 Nb\n0.532663 0.967337 0.250000 P\n0.250000 0.532663 0.967337 P\n0.967338 0.250000 0.532663 P\n0.467337 0.032663 0.750000 P\n0.750000 0.467337 0.032663 P\n0.032663 0.750000 0.467337 P\n0.782077 0.634090 0.002743 O\n0.918456 0.291448 0.059127 O\n0.291448 0.059128 0.918456 O\n0.865910 0.717923 0.497256 O\n0.717924 0.497256 0.865910 O\n0.497256 0.865910 0.717923 O\n0.002744 0.782077 0.634090 O\n0.791448 0.418456 0.559127 O\n0.282077 0.502744 0.134090 O\n0.502744 0.134090 0.282077 O\n0.997257 0.217923 0.365910 O\n0.217923 0.365910 0.997256 O\n0.365910 0.997257 0.217923 O\n0.059128 0.918456 0.291447 O\n0.440872 0.208552 0.581544 O\n0.581545 0.440872 0.208552 O\n0.208552 0.581545 0.440872 O\n0.708553 0.940873 0.081544 O\n0.081544 0.708553 0.940872 O\n0.940873 0.081544 0.708552 O\n0.559128 0.791448 0.418455 O\n0.418456 0.559128 0.791447 O\n0.134090 0.282077 0.502744 O\n0.634090 0.002744 0.782077 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 3.106340407967007,
"density_atomic": 0.0675584851302921,
"volume": 503.2676492734881,
"volume_molar": 8.913966540821345,
"formula_full": "Nb4 P6 O24",
"formula_reduced": "Nb2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy_above_hull": 3.455540429411764,
"spacegroup": 167
},
{
"id": "jvasp-25578",
"created_at": "2022-09-04T14:38:13.995997Z",
"updated_at": "2022-09-04T14:38:13.996023Z",
"structure_string": "Hg8 Se4 O12\n1.0\n7.003708 0.000000 3.474640\n3.068316 7.991693 2.611189\n-0.076163 -0.048978 8.949404\nHg Se O\n8 4 12\ndirect\n0.367169 0.224456 0.560858 Hg\n0.652484 0.439141 0.775543 Hg\n0.847518 0.224456 0.560858 Hg\n0.152484 0.775544 0.439141 Hg\n0.867169 0.560858 0.224456 Hg\n0.632833 0.775544 0.439141 Hg\n0.347518 0.560858 0.224456 Hg\n0.132832 0.439141 0.775544 Hg\n0.696872 0.770549 0.835708 Se\n0.196872 0.835708 0.770549 Se\n0.303130 0.229450 0.164291 Se\n0.803130 0.164291 0.229450 Se\n0.386384 0.921316 0.652002 O\n0.040299 0.921316 0.652002 O\n0.175330 0.288160 0.361180 O\n0.540299 0.652002 0.921316 O\n0.675331 0.361180 0.288160 O\n0.824671 0.711839 0.638819 O\n0.959703 0.078683 0.347997 O\n0.613618 0.078683 0.347997 O\n0.113618 0.347997 0.078683 O\n0.886384 0.652002 0.921316 O\n0.324671 0.638819 0.711839 O\n0.459703 0.347997 0.078683 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.968568326230552,
"density_atomic": 0.04767581595583176,
"volume": 503.39987934835324,
"volume_molar": 12.631437216678334,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8876671777777776,
"spacegroup": 72
}
]
}