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"id": "jvasp-12192",
"created_at": "2022-09-04T14:37:12.650613Z",
"updated_at": "2022-09-04T14:37:12.650641Z",
"structure_string": "Ti2 O4\n1.0\n3.390092 -0.000000 0.000000\n-1.695046 2.935906 0.000000\n0.000000 -0.000000 10.688448\nTi O\n2 4\ndirect\n0.666666 0.333333 0.750000 Ti\n0.333332 0.666668 0.250000 Ti\n0.333332 0.666668 0.411533 O\n0.666666 0.333333 0.911533 O\n0.333332 0.666668 0.088467 O\n0.666666 0.333333 0.588467 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.306605Z",
"structure_string": "Te6 O18\n1.0\n6.396011 0.000000 0.000000\n-3.198006 5.539108 0.000000\n-0.000000 -0.000000 10.065558\nTe O\n6 18\ndirect\n0.662839 -0.000000 0.498869 Te\n0.662838 0.662839 -0.001131 Te\n-0.000000 0.337161 -0.001131 Te\n-0.000000 0.662839 0.498869 Te\n0.337161 0.337161 0.498869 Te\n0.337161 -0.000000 -0.001131 Te\n-0.000000 0.249819 0.168920 O\n-0.000000 0.750182 0.668920 O\n0.249818 0.249819 0.668920 O\n0.249818 -0.000000 0.168920 O\n0.536805 -0.000000 0.337429 O\n0.536804 0.536805 0.837429 O\n-0.000000 0.463195 0.837429 O\n-0.000000 0.536805 0.337429 O\n0.000000 0.000000 0.431270 O\n0.463195 -0.000000 0.837429 O\n0.750181 0.750182 0.168920 O\n0.000000 0.000000 0.931270 O\n0.333333 0.666667 0.043006 O\n0.666667 0.333333 0.543006 O\n0.333333 0.666667 0.543006 O\n0.666667 0.333333 0.043006 O\n0.463195 0.463195 0.337429 O\n0.750181 -0.000000 0.668920 O\n",
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"elements": [
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"formula_full": "Te6 O18",
"formula_reduced": "TeO3",
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{
"id": "jvasp-12195",
"created_at": "2022-09-04T14:36:43.787728Z",
"updated_at": "2022-09-04T14:36:43.787739Z",
"structure_string": "Ni2 O4\n1.0\n-2.439857 -1.429272 -0.007686\n0.002608 2.795049 -0.428186\n-0.795650 1.404080 -9.095084\nNi O\n2 4\ndirect\n0.997259 -0.001075 0.502076 Ni\n-0.001710 0.000546 0.002076 Ni\n0.734817 0.473882 0.393589 O\n0.594055 0.192193 0.110652 O\n0.259725 0.523999 0.610569 O\n0.402530 0.808899 0.893497 O\n",
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"volume": 60.01928953083728,
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"formula_full": "Ni2 O4",
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{
"id": "jvasp-121956",
"created_at": "2022-09-04T14:38:53.957734Z",
"updated_at": "2022-09-04T14:38:53.957759Z",
"structure_string": "Rb8 Sb1 O3\n1.0\n7.300421 -0.000000 0.000000\n0.000000 7.300421 0.000000\n-0.000000 -0.000000 7.300421\nRb Sb O\n8 1 3\ndirect\n0.269688 0.269688 0.269688 Rb\n0.730312 0.730312 0.269688 Rb\n0.730312 0.269688 0.730312 Rb\n0.269688 0.730312 0.730312 Rb\n0.269688 0.269688 0.730312 Rb\n0.730312 0.730312 0.730312 Rb\n0.730312 0.269688 0.269688 Rb\n0.269688 0.730312 0.269688 Rb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"density": 3.6425809428211435,
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"formula_full": "Rb8 Sb1 O3",
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"spacegroup": 221
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{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.06251008631658965,
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"volume_molar": 9.633870491715788,
"formula_full": "Sr6 Fe4 Cl4 O8",
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{
"id": "jvasp-121958",
"created_at": "2022-09-04T14:38:53.476978Z",
"updated_at": "2022-09-04T14:38:53.477014Z",
"structure_string": "Tb8 Al4\n1.0\n5.088296 0.000000 0.000000\n0.000000 6.531842 0.000000\n-0.000000 -0.000000 9.486450\nTb Al\n8 4\ndirect\n0.250000 0.811574 0.926127 Tb\n0.250000 0.311574 0.573873 Tb\n0.750001 0.188426 0.073873 Tb\n0.750001 0.688426 0.426127 Tb\n0.250000 0.973117 0.291076 Tb\n0.250000 0.473117 0.208924 Tb\n0.750001 0.026883 0.708924 Tb\n0.750001 0.526882 0.791076 Tb\n0.250000 0.291279 0.897512 Al\n0.250000 0.791278 0.602488 Al\n0.750001 0.708721 0.102488 Al\n0.750001 0.208721 0.397512 Al\n",
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"density": 7.264490996999863,
"density_atomic": 0.03806006148939365,
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"volume_molar": 15.822729980817854,
"formula_full": "Tb8 Al4",
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"spacegroup": 62
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{
"id": "jvasp-12196",
"created_at": "2022-09-04T14:36:41.946954Z",
"updated_at": "2022-09-04T14:36:41.946975Z",
"structure_string": "Cr2 O4\n1.0\n-2.503337 -1.459588 0.001167\n0.008108 2.862897 -0.445767\n-0.807485 1.395814 -9.292736\nCr O\n2 4\ndirect\n0.997438 -0.001490 0.502102 Cr\n0.998120 0.000967 0.002051 Cr\n0.732784 0.469851 0.395234 O\n0.596168 0.196432 0.108796 O\n0.262117 0.527218 0.608967 O\n0.400054 0.805459 0.895308 O\n",
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"volume": 64.40890589954105,
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"formula_full": "Cr2 O4",
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"spacegroup": 166
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{
"id": "jvasp-121960",
"created_at": "2022-09-04T14:38:53.063142Z",
"updated_at": "2022-09-04T14:38:53.063161Z",
"structure_string": "Ce3 Si4 Pd4\n1.0\n4.185951 0.020951 -12.072306\n-0.106105 4.049491 -12.118315\n-0.005057 -0.020951 12.777430\nCe Si Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.645796 0.145796 0.499999 Ce\n0.354203 0.854204 0.499999 Ce\n0.804466 0.304467 0.499999 Si\n0.195532 0.695533 0.499999 Si\n0.547762 0.547763 -0.000001 Si\n0.452236 0.452237 -0.000001 Si\n0.902978 0.402979 0.499999 Pd\n0.097020 0.597021 0.499999 Pd\n0.750128 0.750129 -0.000001 Pd\n0.249871 0.249871 -0.000000 Pd\n",
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"formula_full": "Ce3 Si4 Pd4",
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{
"id": "jvasp-121961",
"created_at": "2022-09-04T14:38:50.271273Z",
"updated_at": "2022-09-04T14:38:50.271298Z",
"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n5.448987 0.000000 0.000000\n-2.724495 4.718961 0.000000\n-0.000000 -0.000000 6.838021\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.841093 Ca\n0.666667 0.333333 0.158907 Ca\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.272792 Si\n0.666667 0.333333 0.727208 Si\n0.333334 0.666667 0.509306 O\n0.666667 0.333333 0.490693 O\n0.646131 0.886572 0.174615 O\n0.113428 0.759557 0.174615 O\n0.240443 0.353870 0.174615 O\n0.353871 0.113427 0.825384 O\n0.886573 0.240443 0.825384 O\n0.759558 0.646130 0.825384 O\n",
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{
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"created_at": "2022-09-04T14:38:53.115995Z",
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"structure_string": "Y4 Ni4 Ge4\n1.0\n4.223575 0.000000 0.000000\n0.000000 6.928088 0.000000\n-0.000000 -0.000000 7.264053\nY Ni Ge\n4 4 4\ndirect\n0.250000 0.007431 0.792551 Y\n0.250000 0.507431 0.707448 Y\n0.750001 0.992570 0.207449 Y\n0.750001 0.492569 0.292551 Y\n0.250000 0.805381 0.418527 Ni\n0.250000 0.305381 0.081472 Ni\n0.750001 0.194620 0.581472 Ni\n0.750001 0.694620 0.918527 Ni\n0.250000 0.198689 0.411247 Ge\n0.250000 0.698690 0.088753 Ge\n0.750001 0.801311 0.588753 Ge\n0.750001 0.301311 0.911246 Ge\n",
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{
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"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
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"formula_full": "Ba1 Mn2 P2 O9",
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"spacegroup": 5
}
]
}