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{
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"results": [
{
"id": "jvasp-47442",
"created_at": "2022-09-04T14:38:02.858227Z",
"updated_at": "2022-09-04T14:38:02.858244Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.907935 4.252172 -0.058339\n-2.907935 4.252172 0.058339\n-3.074682 0.000000 8.814670\nLi Mn O F\n8 4 8 4\ndirect\n0.119571 0.631466 0.728227 Li\n0.368533 0.880428 0.228227 Li\n0.042308 0.189925 0.606002 Li\n0.210006 0.045042 0.911178 Li\n0.810074 0.957692 0.106002 Li\n0.954958 0.789994 0.411178 Li\n0.615916 0.122796 0.745655 Li\n0.877204 0.384084 0.245655 Li\n0.455753 0.299909 0.416102 Mn\n0.294560 0.454121 0.093161 Mn\n0.700091 0.544246 0.916102 Mn\n0.545879 0.705440 0.593161 Mn\n0.376352 0.854950 0.760195 O\n0.748891 0.955411 0.573488 O\n0.333442 0.468965 0.572368 O\n0.145049 0.623648 0.260195 O\n0.861470 0.407078 0.756194 O\n0.044588 0.251108 0.073488 O\n0.531034 0.666557 0.072368 O\n0.592921 0.138530 0.256194 O\n0.745082 0.530880 0.413561 F\n0.469120 0.254917 0.913561 F\n0.966628 0.809432 0.923870 F\n0.190567 0.033372 0.423870 F\n",
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "jvasp-59544",
"created_at": "2022-09-04T14:37:42.911007Z",
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"structure_string": "Fe14 C6\n1.0\n3.408169 -5.903121 -0.000000\n3.408169 5.903121 -0.000000\n0.000000 0.000000 4.482885\nFe C\n14 6\ndirect\n0.454460 0.908920 0.683355 Fe\n0.333333 0.666667 0.188403 Fe\n0.666667 0.333333 0.688403 Fe\n0.454460 0.545540 0.683355 Fe\n0.545540 0.091081 0.183354 Fe\n0.091081 0.545540 0.683355 Fe\n0.877191 0.122810 0.510734 Fe\n0.908920 0.454460 0.183354 Fe\n0.754383 0.877191 0.010733 Fe\n0.245618 0.122809 0.510734 Fe\n0.877191 0.754383 0.510734 Fe\n0.122810 0.877191 0.010733 Fe\n0.545540 0.454460 0.183354 Fe\n0.122809 0.245618 0.010733 Fe\n0.813197 0.626394 0.905779 C\n0.813197 0.186803 0.905779 C\n0.186803 0.373606 0.405779 C\n0.626394 0.813197 0.405779 C\n0.373606 0.186803 0.905779 C\n0.186803 0.813197 0.405779 C\n",
"nsites": 20,
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],
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"formula_full": "Fe14 C6",
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"spacegroup": 186
},
{
"id": "jvasp-47712",
"created_at": "2022-09-04T14:37:29.298432Z",
"updated_at": "2022-09-04T14:37:29.298456Z",
"structure_string": "Al6 Cr2 O12\n1.0\n0.000000 5.222227 -0.002195\n4.858534 0.000000 0.000000\n0.000000 -0.707719 -7.108771\nAl Cr O\n6 2 12\ndirect\n0.294587 0.998216 0.853031 Al\n0.800038 0.497931 0.850134 Al\n0.205058 0.497655 0.646483 Al\n0.294587 0.001783 0.353031 Al\n0.800039 0.502068 0.350134 Al\n0.205058 0.502344 0.146483 Al\n0.699951 0.998015 0.649800 Cr\n0.699951 0.001984 0.149800 Cr\n0.153502 0.343726 0.402970 O\n0.851929 0.361284 0.095693 O\n0.646556 0.163686 0.398291 O\n0.499596 0.690316 0.253601 O\n0.009515 0.199046 0.755120 O\n0.851929 0.638715 0.595693 O\n0.339270 0.846116 0.594878 O\n0.153502 0.656273 0.902970 O\n0.009515 0.800953 0.255120 O\n0.646556 0.836313 0.898291 O\n0.499596 0.309683 0.753601 O\n0.339270 0.153883 0.094878 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.2152332494921705,
"density_atomic": 0.1108807887473459,
"volume": 180.37389728145067,
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"formula_full": "Al6 Cr2 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 7
},
{
"id": "jvasp-8827",
"created_at": "2022-09-04T14:36:49.687433Z",
"updated_at": "2022-09-04T14:36:49.687456Z",
"structure_string": "Li3 Ta1 O4\n1.0\n5.821274 -0.000000 0.000000\n5.821274 5.157194 0.081864\n2.910637 3.476739 2.458353\nLi Ta O\n3 1 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.249997 0.500000 -0.000001 Li\n0.750002 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500001 0.499998 O\n0.227516 0.000021 0.544928 O\n-0.000000 0.500001 0.499998 O\n0.772484 -0.000020 0.455071 O\n",
"nsites": 8,
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"elements": [
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"O"
],
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"formula_full": "Li3 Ta1 O4",
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"spacegroup": 139
},
{
"id": "jvasp-113440",
"created_at": "2022-09-04T14:38:45.872464Z",
"updated_at": "2022-09-04T14:38:45.872480Z",
"structure_string": "Li2 B1 O3\n1.0\n4.104637 -2.366583 -0.068893\n4.104637 2.366583 -0.068893\n-0.172381 0.000000 2.787977\nLi B O\n2 1 3\ndirect\n0.827067 0.827067 0.908846 Li\n0.172934 0.172934 0.091158 Li\n0.500001 0.500001 0.500002 B\n0.642471 0.642471 0.341468 O\n1.000001 1.000001 0.500003 O\n0.357530 0.357530 0.658537 O\n",
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"elements": [
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],
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"formula_full": "Li2 B1 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-101797",
"created_at": "2022-09-04T14:37:05.991598Z",
"updated_at": "2022-09-04T14:37:05.991623Z",
"structure_string": "H16 C24 O4\n1.0\n3.803022 0.044288 0.009771\n1.635938 8.376629 0.705293\n-0.053831 0.124021 12.494047\nH C O\n16 24 4\ndirect\n0.019350 0.992500 0.955028 H\n0.346789 0.414141 0.755517 H\n0.846785 0.414142 0.255517 H\n0.262156 0.705361 0.013500 H\n-0.019093 0.232670 0.413495 H\n0.480904 0.232670 0.913495 H\n0.065502 0.941468 0.155524 H\n0.565505 0.941467 0.655524 H\n0.762158 0.705361 0.513500 H\n0.470214 0.062795 0.085625 H\n0.308337 0.654332 0.214001 H\n0.808337 0.654331 0.714001 H\n0.357495 0.584010 0.583387 H\n0.857492 0.584010 0.083387 H\n0.519350 0.992500 0.455028 H\n0.970216 0.062796 0.585625 H\n0.659509 0.229033 0.180697 C\n0.159512 0.229033 0.680697 C\n0.195532 0.917450 0.903156 C\n0.695532 0.917450 0.403156 C\n0.769991 0.470622 0.083845 C\n0.831635 0.756445 0.435513 C\n0.331634 0.756445 0.935513 C\n0.765424 0.375715 0.180350 C\n0.265426 0.375714 0.680350 C\n0.051581 0.661996 0.366531 C\n0.269994 0.470621 0.583844 C\n0.551581 0.661996 0.866531 C\n0.132142 0.729380 0.265871 C\n0.668154 0.417785 0.988316 C\n0.776079 0.984834 0.302493 C\n0.276080 0.984834 0.802493 C\n0.057695 0.176192 0.585168 C\n0.557692 0.176192 0.085169 C\n0.632142 0.729380 0.765871 C\n0.062257 0.271099 0.488662 C\n0.562255 0.271099 0.988662 C\n0.996030 0.890386 0.233512 C\n0.496032 0.890386 0.733512 C\n0.168156 0.417784 0.488316 C\n0.694001 0.499381 0.887861 O\n0.633630 0.147448 0.281156 O\n0.133633 0.147448 0.781155 O\n0.194003 0.499381 0.387860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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],
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"density_atomic": 0.11089171041114836,
"volume": 396.78349118128955,
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"formula_full": "H16 C24 O4",
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"spacegroup": 2
},
{
"id": "jvasp-34797",
"created_at": "2022-09-04T14:37:08.220105Z",
"updated_at": "2022-09-04T14:37:08.220129Z",
"structure_string": "Ga2 H8 N2 F8\n1.0\n4.954401 0.000000 -1.884499\n-0.716805 4.902273 -1.884499\n-0.008341 -0.009650 7.432950\nGa H N F\n2 8 2 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.314384 0.591094 0.405478 H\n0.814384 0.314383 0.405478 H\n0.591095 0.091095 0.405478 H\n0.091096 0.814383 0.405478 H\n0.185617 0.685616 0.594522 H\n0.685617 0.408905 0.594521 H\n0.908905 0.185616 0.594521 H\n0.408906 0.908905 0.594521 H\n0.250001 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.681214 0.181213 -0.000000 F\n0.854659 0.854657 0.709317 F\n0.354658 0.354658 0.709317 F\n0.145342 0.145342 0.290683 F\n0.181214 0.318786 -0.000000 F\n0.818787 0.681213 -0.000000 F\n0.318787 0.818786 -0.000000 F\n0.645343 0.645342 0.290683 F\n",
"nsites": 20,
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"elements": [
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"H",
"N",
"F"
],
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"density": 3.0154885905511346,
"density_atomic": 0.11089547608047319,
"volume": 180.35000801553582,
"volume_molar": 5.430465671683425,
"formula_full": "Ga2 H8 N2 F8",
"formula_reduced": "GaH4NF4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 140
},
{
"id": "jvasp-98425",
"created_at": "2022-09-04T14:36:06.159340Z",
"updated_at": "2022-09-04T14:36:06.159365Z",
"structure_string": "Zr2 H12 O6 F8\n1.0\n5.605510 0.064882 -1.480714\n-3.345140 5.846706 -0.118323\n0.100207 -0.006181 7.627826\nZr H O F\n2 12 6 8\ndirect\n0.736073 0.848759 0.781756 Zr\n0.263928 0.151242 0.218245 Zr\n0.171888 0.660350 0.766412 H\n0.705794 0.447334 0.069313 H\n0.294207 0.552667 0.930688 H\n0.451626 0.836202 0.337951 H\n0.548375 0.163799 0.662051 H\n0.828112 0.339650 0.233589 H\n0.417734 0.068532 0.827620 H\n0.217785 0.460173 0.440629 H\n0.782216 0.539827 0.559372 H\n0.016863 0.217806 0.483465 H\n0.983137 0.782195 0.516536 H\n0.582267 0.931469 0.172381 H\n0.666956 0.353492 0.168029 O\n0.333045 0.646509 0.831973 O\n0.448339 0.922560 0.234976 O\n0.075722 0.301479 0.381416 O\n0.924278 0.698521 0.618586 O\n0.551661 0.077440 0.765025 O\n0.460084 0.711328 0.522196 F\n0.748538 0.585032 0.896782 F\n0.251462 0.414969 0.103220 F\n0.176645 0.007033 0.939752 F\n0.823355 -0.007033 0.060249 F\n0.943610 0.104198 0.651621 F\n0.056391 0.895802 0.348381 F\n0.539917 0.288673 0.477806 F\n",
"nsites": 28,
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],
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},
{
"id": "jvasp-47436",
"created_at": "2022-09-04T14:38:08.380694Z",
"updated_at": "2022-09-04T14:38:08.380713Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.169110 0.000000 0.122195\n-2.584555 4.366385 -0.061098\n-1.502272 0.000000 9.552390\nLi Mn O F\n8 4 8 4\ndirect\n0.195124 0.870368 0.507405 Li\n0.000001 0.500001 -0.000000 Li\n0.069083 0.138167 0.250000 Li\n0.675245 0.870368 0.992595 Li\n0.500001 0.500001 0.500000 Li\n0.324757 0.129633 0.007405 Li\n0.930919 0.861834 0.750000 Li\n0.804878 0.129633 0.492595 Li\n0.579207 0.158413 0.750000 Mn\n0.744514 0.489027 0.250000 Mn\n0.255488 0.510974 0.750000 Mn\n0.420795 0.841588 0.250000 Mn\n0.059833 0.803639 0.146796 O\n0.298632 0.824900 0.868862 O\n0.526270 0.824900 0.631138 O\n0.256194 0.196362 0.646796 O\n0.743808 0.803639 0.353204 O\n0.473732 0.175101 0.368862 O\n0.701370 0.175101 0.131139 O\n0.940169 0.196362 0.853204 O\n0.347298 0.474620 0.114076 F\n0.127323 0.474620 0.385924 F\n0.652704 0.525381 0.885925 F\n0.872679 0.525381 0.614076 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.677621264006634,
"density_atomic": 0.11090466483340912,
"volume": 216.40207863258604,
"volume_molar": 5.430015742841757,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 15
},
{
"id": "jvasp-48724",
"created_at": "2022-09-04T14:35:47.557163Z",
"updated_at": "2022-09-04T14:35:47.557182Z",
"structure_string": "Li2 Ti2 O4\n1.0\n2.868045 -0.000152 0.000071\n-1.433931 2.483934 0.000062\n-0.000042 -0.000236 10.124740\nLi Ti O\n2 2 4\ndirect\n0.000151 0.999516 0.000040 Li\n0.000161 0.999474 0.500053 Li\n0.667029 0.333114 0.750048 Ti\n0.333264 0.665953 0.250046 Ti\n0.666608 0.332635 0.128373 O\n0.666613 0.332641 0.371719 O\n0.333684 0.666423 0.871723 O\n0.333679 0.666427 0.628374 O\n",
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],
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"density": 3.9970191969303484,
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"volume": 72.12679026272123,
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"formula_full": "Li2 Ti2 O4",
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"spacegroup": 194
},
{
"id": "jvasp-113442",
"created_at": "2022-09-04T14:38:47.819774Z",
"updated_at": "2022-09-04T14:38:47.819796Z",
"structure_string": "B1 O2\n1.0\n4.049678 0.000000 -0.096506\n0.000000 2.811421 0.000000\n0.056902 0.000000 2.374106\nB O\n1 2\ndirect\n0.744711 0.000000 -0.033346 B\n-0.420491 0.000000 -0.533303 O\n0.075781 0.000000 -0.033352 O\n",
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"spacegroup": 25
},
{
"id": "jvasp-104140",
"created_at": "2022-09-04T14:37:01.120378Z",
"updated_at": "2022-09-04T14:37:01.120402Z",
"structure_string": "H6 C8 O2\n1.0\n3.759549 0.072909 0.322393\n0.812703 5.306128 1.918829\n0.116683 0.176735 7.322051\nH C O\n6 8 2\ndirect\n0.244301 0.434852 0.713104 H\n0.679621 0.434940 0.953433 H\n0.556076 0.706858 0.028065 H\n0.831869 0.370511 0.495681 H\n0.691941 0.094002 0.836763 H\n0.385602 0.711286 0.370393 H\n0.780543 0.586390 0.981361 C\n0.130914 0.208805 0.199618 C\n0.851857 0.012256 0.735529 C\n0.929382 0.166554 0.545113 C\n0.955253 0.747398 0.795730 C\n0.116439 0.057925 0.411958 C\n0.162996 0.640911 0.665892 C\n0.243043 0.794221 0.475435 C\n-0.005879 0.460829 0.159278 O\n0.230680 0.117292 0.070993 O\n",
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"elements": [
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],
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"volume": 144.21923473125202,
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"formula_full": "H6 C8 O2",
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"formula_anonymous": "AB3C4",
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"spacegroup": 1
}
]
}