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{
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"results": [
{
"id": "mp-1378417",
"created_at": "2022-09-04T14:47:22.141450Z",
"structure_string": "Mn4 Zn4 F20\n1.0\n9.656814 0.000000 0.000000\n0.000000 5.165309 0.000000\n0.000000 2.878135 7.301972\nMn Zn F\n4 4 20\ndirect\n0.752231 0.110929 0.602061 Mn\n0.252231 0.889071 0.897939 Mn\n0.247769 0.889071 0.397939 Mn\n0.747769 0.110929 0.102061 Mn\n0.009465 0.524713 0.746750 Zn\n0.509465 0.475287 0.753250 Zn\n0.990535 0.475287 0.253250 Zn\n0.490535 0.524713 0.246750 Zn\n0.881547 0.408607 0.581636 F\n0.381547 0.591393 0.918364 F\n0.118453 0.591393 0.418364 F\n0.618453 0.408607 0.081636 F\n0.608382 0.358013 0.484469 F\n0.108382 0.641987 0.015531 F\n0.391618 0.641987 0.515531 F\n0.891618 0.358013 0.984469 F\n0.394936 0.134199 0.789499 F\n0.894936 0.865801 0.710501 F\n0.605064 0.865801 0.210501 F\n0.105064 0.134199 0.289499 F\n0.131944 0.196329 0.853681 F\n0.631944 0.803671 0.646319 F\n0.868056 0.803671 0.146319 F\n0.368056 0.196329 0.353681 F\n0.668292 0.190824 0.833414 F\n0.168292 0.809176 0.666586 F\n0.331708 0.809176 0.166586 F\n0.831708 0.190824 0.333414 F\n",
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"volume": 364.2254905428794,
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"formula_full": "Mn4 Zn4 F20",
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"spacegroup": 14
},
{
"id": "mp-867727",
"created_at": "2022-09-04T14:47:22.179400Z",
"structure_string": "Li10 Bi8 O24\n1.0\n5.515769 0.000000 0.000000\n1.857116 10.072182 0.000000\n2.273871 2.532470 10.217260\nLi Bi O\n10 8 24\ndirect\n0.237852 0.104127 0.267046 Li\n0.210625 0.106445 0.682332 Li\n0.202983 0.249157 0.947478 Li\n0.159088 0.609557 0.814460 Li\n0.434279 0.402452 0.624817 Li\n0.565721 0.597548 0.375183 Li\n0.840912 0.390443 0.185540 Li\n0.797017 0.750843 0.052522 Li\n0.789375 0.893555 0.317668 Li\n0.762148 0.895873 0.732954 Li\n0.139171 0.391072 0.408063 Bi\n0.330719 0.574524 0.110909 Bi\n0.270116 0.909914 0.022278 Bi\n0.278049 0.892083 0.524531 Bi\n0.721951 0.107917 0.475469 Bi\n0.729884 0.090086 0.977722 Bi\n0.669281 0.425476 0.889091 Bi\n0.860829 0.608928 0.591937 Bi\n0.999473 0.254223 0.331607 O\n0.289591 0.438777 0.996388 O\n0.356619 0.079063 0.086275 O\n0.109661 0.073290 0.874941 O\n0.014014 0.455696 0.762230 O\n0.020050 0.964686 0.383895 O\n0.359954 0.258780 0.543913 O\n0.222660 0.554750 0.481085 O\n0.504257 0.034519 0.366785 O\n0.168173 0.740828 0.966228 O\n0.483622 0.433399 0.268983 O\n0.433468 0.745618 0.164304 O\n0.566532 0.254382 0.835696 O\n0.516378 0.566601 0.731017 O\n0.831827 0.259172 0.033772 O\n0.495743 0.965481 0.633215 O\n0.777340 0.445250 0.518915 O\n0.640046 0.741220 0.456087 O\n0.979950 0.035314 0.616105 O\n0.985986 0.544304 0.237770 O\n0.890339 0.926710 0.125059 O\n0.643381 0.920937 0.913725 O\n0.710409 0.561223 0.003612 O\n0.000527 0.745777 0.668393 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 6.217170163920878,
"density_atomic": 0.07399207573735173,
"volume": 567.6283518398187,
"volume_molar": 8.138899605109984,
"formula_full": "Li10 Bi8 O24",
"formula_reduced": "Li5(BiO3)4",
"formula_anonymous": "A4B5C12",
"energy": -240.14365963,
"energy_per_atom": -5.717706181666666,
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"updated_at": "2021-11-28T01:38:07.573000Z",
"spacegroup": 2
},
{
"id": "mp-1212210",
"created_at": "2022-09-04T14:47:22.181522Z",
"structure_string": "K6 Li2 Pb8\n1.0\n3.663374 -8.176628 0.000000\n3.663374 8.176628 0.000000\n0.000000 0.000000 10.358398\nK Li Pb\n6 2 8\ndirect\n0.231311 0.768689 0.250000 K\n0.768689 0.231311 0.750000 K\n0.610331 0.389669 0.047568 K\n0.389669 0.610331 0.952432 K\n0.389669 0.610331 0.547568 K\n0.610331 0.389669 0.452432 K\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.177107 0.255475 0.250000 Pb\n0.822893 0.744525 0.750000 Pb\n0.744525 0.822893 0.250000 Pb\n0.255475 0.177107 0.750000 Pb\n0.824675 0.175325 0.099589 Pb\n0.175325 0.824675 0.900411 Pb\n0.175325 0.824675 0.599589 Pb\n0.824675 0.175325 0.400411 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Li",
"Pb"
],
"chemical_system": "K-Li-Pb",
"density": 5.100470798915546,
"density_atomic": 0.025783501422310562,
"volume": 620.5518691171688,
"volume_molar": 23.3565669044043,
"formula_full": "K6 Li2 Pb8",
"formula_reduced": "K3LiPb4",
"formula_anonymous": "AB3C4",
"energy": -44.02610686,
"energy_per_atom": -2.75163167875,
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"updated_at": "2021-11-28T01:38:04.350000Z",
"spacegroup": 63
},
{
"id": "mp-756739",
"created_at": "2022-09-04T14:47:22.298209Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-2.823522 2.848000 4.683622\n2.823522 -2.848000 4.683622\n2.823522 2.848000 -4.683622\nLi V Cu O\n2 2 2 8\ndirect\n0.400054 0.150054 0.250000 Li\n0.599946 0.849946 0.750000 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.257911 0.287787 0.970124 O\n0.265236 0.292512 0.527277 O\n0.265236 0.737959 0.972723 O\n0.817663 0.287787 0.529876 O\n0.182337 0.712213 0.470124 O\n0.734764 0.707488 0.472723 O\n0.734764 0.262041 0.027277 O\n0.742089 0.712213 0.029876 O\n",
"nsites": 14,
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"elements": [
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"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.0876807290735355,
"density_atomic": 0.09292980933454922,
"volume": 150.6513367481441,
"volume_molar": 6.480311111282033,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -96.30599952,
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"updated_at": "2021-11-28T01:38:07.356000Z",
"spacegroup": 74
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{
"id": "mp-541062",
"created_at": "2022-09-04T14:47:22.309966Z",
"structure_string": "Ca12 Ga4 As12\n1.0\n4.222323 0.000000 0.000000\n0.000000 12.287196 0.000000\n0.000000 0.000000 13.529074\nCa Ga As\n12 4 12\ndirect\n0.750000 0.227482 0.216001 Ca\n0.250000 0.772518 0.783999 Ca\n0.750000 0.727482 0.283999 Ca\n0.250000 0.272518 0.716001 Ca\n0.750000 0.937352 0.108722 Ca\n0.250000 0.062648 0.891278 Ca\n0.750000 0.437352 0.391278 Ca\n0.250000 0.562648 0.608722 Ca\n0.750000 0.148531 0.500793 Ca\n0.250000 0.851469 0.499207 Ca\n0.750000 0.648531 0.999207 Ca\n0.250000 0.351469 0.000793 Ca\n0.750000 0.936831 0.702077 Ga\n0.250000 0.063169 0.297923 Ga\n0.750000 0.436831 0.797923 Ga\n0.250000 0.563169 0.202077 Ga\n0.750000 0.892237 0.887345 As\n0.250000 0.107763 0.112655 As\n0.750000 0.392237 0.612655 As\n0.250000 0.607763 0.387345 As\n0.750000 0.749441 0.621562 As\n0.250000 0.250559 0.378438 As\n0.750000 0.249441 0.878438 As\n0.250000 0.750559 0.121562 As\n0.750000 0.457935 0.148525 As\n0.250000 0.542065 0.851475 As\n0.750000 0.957935 0.351475 As\n0.250000 0.042065 0.648525 As\n",
"nsites": 28,
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"elements": [
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"Ga",
"As"
],
"chemical_system": "As-Ca-Ga",
"density": 3.924584121199969,
"density_atomic": 0.03989199170949359,
"volume": 701.8952626859314,
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"formula_full": "Ca12 Ga4 As12",
"formula_reduced": "Ca3GaAs3",
"formula_anonymous": "AB3C3",
"energy": -120.33128152999998,
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"updated_at": "2021-11-28T01:37:57.280000Z",
"spacegroup": 62
},
{
"id": "mp-1060567",
"created_at": "2022-09-04T14:47:22.338461Z",
"structure_string": "Ir2\n1.0\n2.280203 0.000000 0.000000\n0.000000 7.194537 0.000000\n0.000000 0.000000 12.242584\nIr\n2\ndirect\n0.000000 0.163992 0.250000 Ir\n0.000000 0.836008 0.750000 Ir\n",
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"density_atomic": 0.009958193020686377,
"volume": 200.8396499089097,
"volume_molar": 60.47423209702877,
"formula_full": "Ir2",
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"energy": -10.11504374,
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"updated_at": "2021-11-28T01:38:08.202000Z",
"spacegroup": 51
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{
"id": "mp-1638973",
"created_at": "2022-09-04T14:47:22.339177Z",
"structure_string": "Mn4 Cu3 Bi1 O12\n1.0\n-3.898102 3.669412 -3.681970\n3.891378 -3.670136 -3.675239\n-3.844382 -3.616858 -3.682135\nMn Cu Bi O\n4 3 1 12\ndirect\n0.999978 0.999977 0.500184 Mn\n0.500006 0.500052 0.499927 Mn\n0.500116 0.999993 0.999917 Mn\n0.000026 0.500188 0.999861 Mn\n0.999835 0.499950 0.500057 Cu\n0.499829 0.999877 0.500038 Cu\n0.500184 0.499876 0.999957 Cu\n0.000157 0.000233 0.000496 Bi\n0.859637 0.704037 0.809340 O\n0.140374 0.295722 0.190644 O\n0.513419 0.674119 0.186813 O\n0.486396 0.325727 0.813182 O\n0.826414 0.128154 0.695543 O\n0.173524 0.871938 0.304252 O\n0.179720 0.481872 0.692340 O\n0.820241 0.518211 0.307522 O\n0.303067 0.164746 0.529876 O\n0.697006 0.835318 0.470091 O\n0.695845 0.171373 0.133136 O\n0.304225 0.828635 0.866823 O\n",
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{
"id": "mp-1077033",
"created_at": "2022-09-04T14:47:22.344134Z",
"structure_string": "Yb2 Se4\n1.0\n3.993006 0.000000 0.000000\n0.000000 3.993006 0.000000\n0.000000 0.000000 8.823199\nYb Se\n2 4\ndirect\n0.000000 0.500000 0.711332 Yb\n0.500000 0.000000 0.288668 Yb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.368541 Se\n0.500000 0.000000 0.631459 Se\n",
"nsites": 6,
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],
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"density": 7.8131938755546635,
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"volume": 140.67793996547192,
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"formula_full": "Yb2 Se4",
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"spacegroup": 129
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{
"id": "mp-9564",
"created_at": "2022-09-04T14:47:23.096712Z",
"structure_string": "Ca1 Mg2 As2\n1.0\n2.190668 -3.794348 0.000000\n2.190668 3.794348 0.000000\n0.000000 0.000000 7.150607\nCa Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.366233 Mg\n0.333333 0.666667 0.633767 Mg\n0.333333 0.666667 0.248990 As\n0.666667 0.333333 0.751010 As\n",
"nsites": 5,
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"density": 3.332020470698587,
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"volume": 118.87393240412297,
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"formula_full": "Ca1 Mg2 As2",
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"formula_anonymous": "AB2C2",
"energy": -19.2349081,
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{
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"formula_reduced": "K2Ni2(SO4)3",
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"updated_at": "2021-11-28T01:37:58.872000Z",
"spacegroup": 198
},
{
"id": "mp-1097600",
"created_at": "2022-09-04T14:47:22.171769Z",
"structure_string": "Ti1 Nb1 Os2\n1.0\n-4.632111 5.344552 7.479754\n4.632111 -5.344552 7.479754\n4.632111 5.344552 -7.479754\nTi Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Nb\n0.000000 0.249791 0.249791 Os\n0.000000 0.750209 0.750209 Os\n",
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{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
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]
}