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{
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"results": [
{
"id": "mp-647708",
"created_at": "2022-09-04T14:43:20.410818Z",
"structure_string": "Bi2 Ir6 C18 O18\n1.0\n8.185833 0.000000 0.000000\n3.294722 8.519555 0.000000\n2.338724 0.220540 11.913755\nBi Ir C O\n2 6 18 18\ndirect\n0.055070 0.189628 0.411409 Bi\n0.944930 0.810372 0.588591 Bi\n0.851750 0.574176 0.716457 Ir\n0.037455 0.216818 0.183449 Ir\n0.630052 0.893199 0.742447 Ir\n0.369948 0.106801 0.257553 Ir\n0.962545 0.783182 0.816551 Ir\n0.148250 0.425824 0.283543 Ir\n0.868734 0.732012 0.967137 C\n0.922927 0.588379 0.320804 C\n0.791416 0.343652 0.209681 C\n0.608006 0.108464 0.741248 C\n0.131266 0.267988 0.032863 C\n0.018478 0.018220 0.167567 C\n0.727206 0.528704 0.614338 C\n0.077073 0.411621 0.679196 C\n0.753943 0.499053 0.858121 C\n0.208584 0.656348 0.790319 C\n0.523946 0.103821 0.357634 C\n0.246057 0.500947 0.141879 C\n0.496811 0.863428 0.886076 C\n0.391994 0.891536 0.258752 C\n0.272794 0.471296 0.385662 C\n0.503189 0.136572 0.113924 C\n0.476054 0.896179 0.642366 C\n0.981522 0.981780 0.832433 C\n0.376337 0.898838 0.585055 O\n0.402261 0.761659 0.257562 O\n0.994687 0.102586 0.841374 O\n0.640940 0.418821 0.226709 O\n0.359060 0.581179 0.773291 O\n0.410922 0.851841 0.972213 O\n0.623663 0.101162 0.414945 O\n0.696494 0.448689 0.941209 O\n0.597739 0.238341 0.742438 O\n0.589078 0.148159 0.027787 O\n0.788004 0.690509 0.343973 O\n0.211996 0.309491 0.656027 O\n0.303506 0.551311 0.058791 O\n0.005313 0.897414 0.158626 O\n0.346078 0.500618 0.448685 O\n0.187524 0.295915 0.941309 O\n0.812476 0.704085 0.058691 O\n0.653922 0.499382 0.551315 O\n",
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"C",
"O"
],
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"density": 4.147933513954442,
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"volume": 830.8611570725053,
"volume_molar": 11.371733727061583,
"formula_full": "Bi2 Ir6 C18 O18",
"formula_reduced": "BiIr3(CO)9",
"formula_anonymous": "AB3C9D9",
"energy": -355.16218589,
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"updated_at": "2021-11-28T01:36:12.952000Z",
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},
{
"id": "mp-1198334",
"created_at": "2022-09-04T14:42:52.826587Z",
"structure_string": "Tl4 Fe2 H24 S4 O28\n1.0\n12.781372 0.000000 0.000000\n0.000000 6.376944 0.000000\n0.000000 2.451805 8.995393\nTl Fe H S O\n4 2 24 4 28\ndirect\n0.139006 0.654253 0.620788 Tl\n0.639006 0.345747 0.879212 Tl\n0.860994 0.345747 0.379212 Tl\n0.360994 0.654253 0.120788 Tl\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.402801 0.676272 0.718688 H\n0.902801 0.323728 0.781312 H\n0.597199 0.323728 0.281312 H\n0.097199 0.676272 0.218688 H\n0.372166 0.906748 0.745903 H\n0.872166 0.093252 0.754097 H\n0.627834 0.093252 0.254097 H\n0.127834 0.906748 0.245903 H\n0.397967 0.069691 0.225769 H\n0.897967 0.930309 0.274231 H\n0.602033 0.930309 0.774231 H\n0.102033 0.069691 0.725769 H\n0.311451 0.008107 0.350741 H\n0.811451 0.991893 0.149259 H\n0.688549 0.991893 0.649259 H\n0.188549 0.008107 0.850741 H\n0.564220 0.660071 0.401338 H\n0.064220 0.339929 0.098662 H\n0.435780 0.339929 0.598662 H\n0.935780 0.660071 0.901338 H\n0.644670 0.673994 0.526390 H\n0.144670 0.326006 0.973610 H\n0.355330 0.326006 0.473610 H\n0.855330 0.673994 0.026390 H\n0.360512 0.264492 0.903710 S\n0.860512 0.735508 0.596290 S\n0.639488 0.735508 0.096290 S\n0.139488 0.264492 0.403710 S\n0.267954 0.401232 0.915860 O\n0.767954 0.598768 0.584140 O\n0.732046 0.598768 0.084140 O\n0.232046 0.401232 0.415860 O\n0.424412 0.220673 0.042372 O\n0.924412 0.779327 0.457628 O\n0.575588 0.779327 0.957628 O\n0.075588 0.220673 0.542372 O\n0.427415 0.387831 0.776460 O\n0.927415 0.612169 0.723540 O\n0.572585 0.612169 0.223540 O\n0.072585 0.387831 0.276460 O\n0.324725 0.054471 0.875409 O\n0.824725 0.945529 0.624591 O\n0.675275 0.945529 0.124591 O\n0.175275 0.054471 0.375409 O\n0.388175 0.831182 0.668404 O\n0.888175 0.168818 0.831596 O\n0.611825 0.168818 0.331596 O\n0.111825 0.831182 0.168404 O\n0.384705 0.976308 0.327646 O\n0.884705 0.023692 0.172354 O\n0.615295 0.023692 0.672354 O\n0.115295 0.976308 0.827646 O\n0.569905 0.699763 0.496769 O\n0.069905 0.300237 0.003231 O\n0.430095 0.300237 0.503231 O\n0.930095 0.699763 0.996769 O\n",
"nsites": 62,
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],
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"volume": 733.1793428118166,
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"formula_full": "Tl4 Fe2 H24 S4 O28",
"formula_reduced": "Tl2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -355.17520338,
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"updated_at": "2021-11-28T01:35:55.408000Z",
"spacegroup": 14
},
{
"id": "mp-19484",
"created_at": "2022-09-04T14:39:47.474899Z",
"structure_string": "Ba4 Ca4 V8 O28\n1.0\n5.871943 0.000000 0.000000\n0.000000 7.615046 0.000000\n0.000000 0.000000 15.713467\nBa Ca V O\n4 4 8 28\ndirect\n0.250000 0.362867 0.785257 Ba\n0.750000 0.637133 0.214743 Ba\n0.750000 0.862867 0.714743 Ba\n0.250000 0.137133 0.285257 Ba\n0.250000 0.112931 0.553344 Ca\n0.250000 0.387069 0.053344 Ca\n0.750000 0.612931 0.946656 Ca\n0.750000 0.887069 0.446656 Ca\n0.750000 0.161776 0.142102 V\n0.250000 0.800404 0.060555 V\n0.750000 0.338224 0.642102 V\n0.250000 0.661776 0.357898 V\n0.750000 0.300404 0.439445 V\n0.250000 0.699596 0.560555 V\n0.750000 0.199596 0.939445 V\n0.250000 0.838224 0.857898 V\n0.250000 0.919350 0.150223 O\n0.750000 0.080650 0.849777 O\n0.750000 0.419350 0.349777 O\n0.250000 0.580650 0.650223 O\n0.981489 0.344309 0.940336 O\n0.481489 0.655691 0.059664 O\n0.018511 0.844309 0.559664 O\n0.518511 0.155691 0.440336 O\n0.018511 0.655691 0.059664 O\n0.518511 0.344309 0.940336 O\n0.981489 0.155691 0.440336 O\n0.481489 0.844309 0.559664 O\n0.250000 0.936574 0.965210 O\n0.750000 0.063426 0.034790 O\n0.750000 0.436574 0.534790 O\n0.250000 0.563426 0.465210 O\n0.486098 0.795215 0.346364 O\n0.986098 0.204785 0.653636 O\n0.513902 0.295215 0.153636 O\n0.013902 0.704785 0.846364 O\n0.513902 0.204785 0.653636 O\n0.013902 0.795215 0.346364 O\n0.486098 0.704785 0.846364 O\n0.986098 0.295215 0.153636 O\n0.250000 0.510941 0.278977 O\n0.750000 0.489059 0.721023 O\n0.750000 0.010941 0.221023 O\n0.250000 0.989059 0.778977 O\n",
"nsites": 44,
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"elements": [
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"Ca",
"V",
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],
"chemical_system": "Ba-Ca-O-V",
"density": 3.698916914506586,
"density_atomic": 0.06262190808574644,
"volume": 702.6295005216389,
"volume_molar": 9.616667623340462,
"formula_full": "Ba4 Ca4 V8 O28",
"formula_reduced": "BaCaV2O7",
"formula_anonymous": "ABC2D7",
"energy": -355.18204776999994,
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"updated_at": "2021-11-28T01:34:26.153000Z",
"spacegroup": 62
},
{
"id": "mp-770343",
"created_at": "2022-09-04T14:39:09.365400Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n8.764634 0.000000 0.000000\n0.000000 5.971310 0.000000\n0.000000 5.898274 8.608265\nLi V B O\n12 4 8 24\ndirect\n0.241542 0.837144 0.152961 Li\n0.770407 0.627256 0.396933 Li\n0.417391 0.881522 0.401993 Li\n0.917391 0.118478 0.098007 Li\n0.270407 0.372744 0.103067 Li\n0.741542 0.162856 0.347039 Li\n0.258458 0.837144 0.652961 Li\n0.729593 0.627256 0.896933 Li\n0.082609 0.881522 0.901993 Li\n0.582609 0.118478 0.598007 Li\n0.229593 0.372744 0.603067 Li\n0.758458 0.162856 0.847039 Li\n0.401062 0.292422 0.868977 V\n0.901062 0.707578 0.631023 V\n0.098938 0.292422 0.368977 V\n0.598938 0.707578 0.131023 V\n0.106297 0.854707 0.364021 B\n0.565161 0.613377 0.636501 B\n0.065161 0.386623 0.863499 B\n0.606297 0.145293 0.135979 B\n0.393703 0.854707 0.864021 B\n0.934839 0.613377 0.136501 B\n0.434839 0.386623 0.363499 B\n0.893703 0.145293 0.635979 B\n0.140309 0.624504 0.373117 O\n0.466873 0.072715 0.103178 O\n0.718044 0.949425 0.183641 O\n0.411998 0.574039 0.617335 O\n0.155308 0.200348 0.986134 O\n0.612269 0.454496 0.791181 O\n0.112269 0.545504 0.708819 O\n0.655308 0.799652 0.513866 O\n0.218044 0.050575 0.316359 O\n0.911998 0.425961 0.882665 O\n0.966873 0.927285 0.396822 O\n0.640309 0.375496 0.126883 O\n0.359691 0.624504 0.873117 O\n0.033127 0.072715 0.603178 O\n0.088002 0.574039 0.117335 O\n0.781956 0.949425 0.683641 O\n0.344692 0.200348 0.486134 O\n0.887731 0.454496 0.291181 O\n0.387731 0.545504 0.208819 O\n0.844692 0.799652 0.013866 O\n0.588002 0.425961 0.382665 O\n0.281956 0.050575 0.816359 O\n0.533127 0.927285 0.896822 O\n0.859691 0.375496 0.626883 O\n",
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],
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"density": 2.792099044491731,
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"formula_full": "Li12 V4 B8 O24",
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"spacegroup": 14
},
{
"id": "mp-1196249",
"created_at": "2022-09-04T14:42:48.887254Z",
"structure_string": "Ti22 Ni18 Pt8\n1.0\n6.519645 3.748918 0.000000\n-6.519645 3.748918 0.000000\n0.000000 2.561757 14.026788\nTi Ni Pt\n22 18 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.249302 0.750698 0.250000 Ti\n0.750698 0.249302 0.750000 Ti\n0.585537 0.414463 0.250000 Ti\n0.414463 0.585537 0.750000 Ti\n0.834115 0.673249 0.499711 Ti\n0.326751 0.165885 0.000289 Ti\n0.165885 0.326751 0.500289 Ti\n0.673250 0.834115 0.999711 Ti\n0.621037 0.783209 0.350345 Ti\n0.216791 0.378963 0.149655 Ti\n0.378963 0.216791 0.649655 Ti\n0.783209 0.621037 0.850345 Ti\n0.883955 0.333732 0.362279 Ti\n0.666268 0.116045 0.137721 Ti\n0.116045 0.666268 0.637721 Ti\n0.333732 0.883955 0.862279 Ti\n0.135992 0.051477 0.341242 Ti\n0.948523 0.864008 0.158758 Ti\n0.864008 0.948523 0.658758 Ti\n0.051477 0.135992 0.841242 Ti\n0.880840 0.119160 0.250000 Ni\n0.119160 0.880840 0.750000 Ni\n0.497813 0.059376 0.323172 Ni\n0.940624 0.502187 0.176828 Ni\n0.502187 0.940624 0.676828 Ni\n0.059376 0.497813 0.823172 Ni\n0.890201 0.662363 0.324979 Ni\n0.337637 0.109799 0.175021 Ni\n0.109799 0.337637 0.675021 Ni\n0.662363 0.890201 0.824979 Ni\n0.287716 0.457295 0.323818 Ni\n0.542705 0.712284 0.176182 Ni\n0.712284 0.542705 0.676182 Ni\n0.457295 0.287716 0.823818 Ni\n0.010587 0.841243 0.977868 Ni\n0.158757 0.989413 0.522132 Ni\n0.989413 0.158757 0.022132 Ni\n0.841243 0.010587 0.477868 Ni\n0.684183 0.187293 0.937534 Pt\n0.812707 0.315817 0.562466 Pt\n0.315817 0.812707 0.062466 Pt\n0.187293 0.684183 0.437534 Pt\n0.645605 0.476988 0.061756 Pt\n0.523012 0.354395 0.438244 Pt\n0.354395 0.523012 0.938244 Pt\n0.476988 0.645605 0.561756 Pt\n",
"nsites": 48,
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"formula_full": "Ti22 Ni18 Pt8",
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"energy": -355.19612251,
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{
"id": "mp-758400",
"created_at": "2022-09-04T14:46:38.477573Z",
"structure_string": "Mn10 Fe8 O24\n1.0\n6.111317 0.000000 0.000000\n-0.034661 6.126539 0.000000\n-2.984773 -2.959585 13.019998\nMn Fe O\n10 8 24\ndirect\n0.000338 0.498950 0.998610 Mn\n0.794003 0.040908 0.085006 Mn\n0.166941 0.169313 0.333947 Mn\n0.335565 0.831642 0.167582 Mn\n0.448172 0.709526 0.415242 Mn\n0.536828 0.291193 0.584037 Mn\n0.885907 0.627306 0.250350 Mn\n0.126145 0.378145 0.750488 Mn\n0.330691 0.831821 0.665863 Mn\n0.206994 0.954350 0.914753 Mn\n0.503536 0.495513 0.999573 Fe\n0.335674 0.333762 0.167929 Fe\n0.997642 0.500682 0.499076 Fe\n0.666578 0.167325 0.333651 Fe\n0.999062 0.002367 0.499772 Fe\n0.665536 0.166211 0.832904 Fe\n0.830130 0.836735 0.668282 Fe\n0.667885 0.662221 0.832475 Fe\n0.105412 0.103099 0.183908 O\n0.244822 0.281659 0.009048 O\n0.546768 0.076090 0.167524 O\n0.254275 0.725476 0.009290 O\n0.125626 0.591225 0.165237 O\n0.087064 0.048745 0.658070 O\n0.563246 0.564870 0.158502 O\n0.397958 0.388211 0.325672 O\n0.220837 0.245376 0.486719 O\n0.084156 0.609783 0.656100 O\n0.230671 0.758455 0.514254 O\n0.572087 0.043451 0.665213 O\n0.783505 0.250450 0.500943 O\n0.940180 0.400238 0.343814 O\n0.394761 0.941182 0.326723 O\n0.780742 0.753529 0.506033 O\n0.573822 0.616297 0.672147 O\n0.440626 0.438540 0.847266 O\n0.940605 0.946831 0.344267 O\n0.888174 0.423527 0.833402 O\n0.754716 0.281744 0.999089 O\n0.425838 0.901471 0.816329 O\n0.757012 0.717105 0.991633 O\n0.889466 0.894676 0.819280 O\n",
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"formula_full": "Mn10 Fe8 O24",
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},
{
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}