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{
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{
"id": "mp-756628",
"created_at": "2022-09-04T14:42:04.683471Z",
"structure_string": "Li8 Nb2 O8\n1.0\n3.528584 -4.239448 0.000000\n3.528584 4.239448 0.000000\n0.000000 0.000000 6.540489\nLi Nb O\n8 2 8\ndirect\n0.843969 0.156031 0.000000 Li\n0.843969 0.156031 0.500000 Li\n0.864057 0.580139 0.250000 Li\n0.419861 0.135943 0.750000 Li\n0.580139 0.864057 0.250000 Li\n0.135943 0.419861 0.750000 Li\n0.156031 0.843969 0.000000 Li\n0.156031 0.843969 0.500000 Li\n0.652010 0.652010 0.750000 Nb\n0.347990 0.347990 0.250000 Nb\n0.665912 0.233728 0.250000 O\n0.766272 0.334088 0.750000 O\n0.219142 0.219142 0.510979 O\n0.219142 0.219142 0.989021 O\n0.780858 0.780858 0.010979 O\n0.780858 0.780858 0.489021 O\n0.233728 0.665912 0.250000 O\n0.334088 0.766272 0.750000 O\n",
"nsites": 18,
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"elements": [
"Li",
"Nb",
"O"
],
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"density": 3.1341566784383956,
"density_atomic": 0.09198616576179248,
"volume": 195.68159897666382,
"volume_molar": 6.54678962877412,
"formula_full": "Li8 Nb2 O8",
"formula_reduced": "Li4NbO4",
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"updated_at": "2021-11-28T01:35:30.664000Z",
"spacegroup": 63
},
{
"id": "mp-862993",
"created_at": "2022-09-04T14:42:04.684163Z",
"structure_string": "Er2 Mg2 Sn2\n1.0\n-2.187669 2.187669 7.923502\n2.187669 -2.187669 7.923502\n2.187669 2.187669 -7.923502\nEr Mg Sn\n2 2 2\ndirect\n0.667627 0.667627 0.000000 Er\n0.332373 0.332373 0.000000 Er\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.136640 0.136640 0.000000 Sn\n0.863360 0.863360 0.000000 Sn\n",
"nsites": 6,
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"elements": [
"Er",
"Mg",
"Sn"
],
"chemical_system": "Er-Mg-Sn",
"density": 6.793351541620208,
"density_atomic": 0.03955586278251258,
"volume": 151.68421513112756,
"volume_molar": 15.224394909829533,
"formula_full": "Er2 Mg2 Sn2",
"formula_reduced": "ErMgSn",
"formula_anonymous": "ABC",
"energy": -23.55891778,
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"updated_at": "2021-11-28T01:35:35.154000Z",
"spacegroup": 139
},
{
"id": "mp-975924",
"created_at": "2022-09-04T14:42:04.685593Z",
"structure_string": "Ge12 Ir8 Se12\n1.0\n6.151442 -6.133375 0.000000\n6.151442 6.133375 0.000000\n0.036079 0.000000 8.686612\nGe Ir Se\n12 8 12\ndirect\n0.502317 0.168417 0.651130 Ge\n0.651130 0.502317 0.168417 Ge\n0.168417 0.651130 0.502317 Ge\n0.497683 0.831583 0.348870 Ge\n0.348870 0.497683 0.831583 Ge\n0.831583 0.348870 0.497683 Ge\n0.002283 0.668758 0.849847 Ge\n0.849847 0.002283 0.668758 Ge\n0.668758 0.849847 0.002283 Ge\n0.997717 0.331242 0.150153 Ge\n0.150153 0.997717 0.331242 Ge\n0.331242 0.150153 0.997717 Ge\n0.752872 0.752872 0.752872 Ir\n0.247128 0.247128 0.247128 Ir\n0.748959 0.253844 0.247779 Ir\n0.247779 0.748959 0.253844 Ir\n0.253844 0.247779 0.748959 Ir\n0.251041 0.746156 0.752221 Ir\n0.752221 0.251041 0.746156 Ir\n0.746156 0.752221 0.251041 Ir\n0.496862 0.147271 0.357272 Se\n0.357272 0.496862 0.147271 Se\n0.147271 0.357272 0.496862 Se\n0.503138 0.852729 0.642728 Se\n0.642728 0.503138 0.852729 Se\n0.852729 0.642728 0.503138 Se\n0.999534 0.647371 0.143658 Se\n0.143658 0.999534 0.647371 Se\n0.647371 0.143658 0.999534 Se\n0.000466 0.352629 0.856342 Se\n0.856342 0.000466 0.352629 Se\n0.352629 0.856342 0.000466 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ge",
"Ir",
"Se"
],
"chemical_system": "Ge-Ir-Se",
"density": 8.50423568316715,
"density_atomic": 0.04881947524332494,
"volume": 655.4761156384069,
"volume_molar": 12.335529478726636,
"formula_full": "Ge12 Ir8 Se12",
"formula_reduced": "Ge3Ir2Se3",
"formula_anonymous": "A2B3C3",
"energy": -188.87642952,
"energy_per_atom": -5.9023884225,
"energy_above_hull": null,
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"energy_uncorrected": -183.21242952,
"band_gap": 0.5894000000000004,
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"total_magnetization": 0.0004251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.069000Z",
"spacegroup": 148
},
{
"id": "mp-13045",
"created_at": "2022-09-04T14:42:04.685664Z",
"structure_string": "Eu2 Cu2 Sn4\n1.0\n2.250619 -9.662898 0.000000\n2.250619 9.662898 0.000000\n0.000000 0.000000 4.586239\nEu Cu Sn\n2 2 4\ndirect\n0.608190 0.391810 0.250000 Eu\n0.391810 0.608190 0.750000 Eu\n0.174744 0.825256 0.750000 Cu\n0.825256 0.174744 0.250000 Cu\n0.248664 0.751336 0.250000 Sn\n0.751336 0.248664 0.750000 Sn\n0.043065 0.956935 0.750000 Sn\n0.956935 0.043065 0.250000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"Cu",
"Sn"
],
"chemical_system": "Cu-Eu-Sn",
"density": 7.540742754998999,
"density_atomic": 0.04010457626674973,
"volume": 199.47848212605885,
"volume_molar": 15.016093724428382,
"formula_full": "Eu2 Cu2 Sn4",
"formula_reduced": "EuCuSn2",
"formula_anonymous": "ABC2",
"energy": -48.2601735,
"energy_per_atom": -6.0325216875,
"energy_above_hull": null,
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"energy_uncorrected": -48.2601735,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.8526364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.204000Z",
"spacegroup": 63
},
{
"id": "mp-849793",
"created_at": "2022-09-04T14:42:04.697396Z",
"structure_string": "Li16 V16 Si16 O64\n1.0\n5.032503 8.940470 0.000000\n-5.032503 8.940470 0.000000\n0.000000 2.587632 16.305554\nLi V Si O\n16 16 16 64\ndirect\n0.202847 0.808931 0.002417 Li\n0.808931 0.202847 0.502417 Li\n0.702945 0.575932 0.253394 Li\n0.261089 0.075654 0.250793 Li\n0.140776 0.309948 0.001236 Li\n0.575932 0.702945 0.753394 Li\n0.705001 0.807848 0.003129 Li\n0.075654 0.261089 0.750793 Li\n0.309948 0.140776 0.501236 Li\n0.807848 0.705001 0.503129 Li\n0.204468 0.567886 0.252046 Li\n0.761999 0.081866 0.253825 Li\n0.640231 0.309235 0.002301 Li\n0.567886 0.204468 0.752046 Li\n0.081866 0.761999 0.753825 Li\n0.309235 0.640231 0.502301 Li\n0.881061 0.270440 0.129607 V\n0.446220 0.771740 0.129624 V\n0.270440 0.881061 0.629607 V\n0.771740 0.446220 0.629624 V\n0.004108 0.321663 0.379503 V\n0.507503 0.882355 0.379390 V\n0.321663 0.004108 0.879503 V\n0.882355 0.507503 0.879390 V\n0.378871 0.273410 0.128802 V\n0.946717 0.770245 0.131497 V\n0.273410 0.378871 0.628802 V\n0.770245 0.946717 0.631497 V\n0.008402 0.822127 0.379845 V\n0.502700 0.383705 0.379950 V\n0.822127 0.008402 0.879845 V\n0.383705 0.502700 0.879950 V\n0.101297 0.916424 0.190441 Si\n0.916424 0.101297 0.690441 Si\n0.167467 0.980521 0.439903 Si\n0.665815 0.537898 0.441075 Si\n0.980521 0.167467 0.939903 Si\n0.537898 0.665815 0.941075 Si\n0.041324 0.418610 0.188693 Si\n0.602675 0.919763 0.190331 Si\n0.418610 0.041324 0.688693 Si\n0.919763 0.602675 0.690331 Si\n0.164930 0.480230 0.439741 Si\n0.667114 0.039111 0.441830 Si\n0.480230 0.164930 0.939741 Si\n0.039111 0.667114 0.941830 Si\n0.543537 0.420143 0.188779 Si\n0.420143 0.543537 0.688779 Si\n0.670898 0.335631 0.112638 O\n0.950339 0.087312 0.202608 O\n0.524463 0.586217 0.200322 O\n0.417794 0.747637 0.020252 O\n0.335631 0.670898 0.612638 O\n0.505967 0.547674 0.424465 O\n0.984035 0.242142 0.021401 O\n0.255624 0.930124 0.178519 O\n0.087312 0.950339 0.702608 O\n0.002310 0.137975 0.424559 O\n0.586217 0.524463 0.700322 O\n0.747637 0.417794 0.520252 O\n0.547674 0.505967 0.924465 O\n0.790566 0.470029 0.361168 O\n0.292899 0.970149 0.363052 O\n0.876591 0.440454 0.171611 O\n0.242142 0.984035 0.521401 O\n0.930124 0.255624 0.678519 O\n0.137975 0.002310 0.924559 O\n0.628434 0.709871 0.455249 O\n0.593489 0.840559 0.112222 O\n0.107125 0.298238 0.270206 O\n0.604905 0.808015 0.272781 O\n0.470029 0.790566 0.861168 O\n0.970149 0.292899 0.863052 O\n0.440454 0.876591 0.671611 O\n0.168948 0.339896 0.111284 O\n0.448373 0.089328 0.201039 O\n0.132596 0.337537 0.449795 O\n0.709871 0.628434 0.955249 O\n0.840559 0.593489 0.612222 O\n0.298238 0.107125 0.770206 O\n0.808015 0.604905 0.772781 O\n0.023650 0.583131 0.202148 O\n0.919766 0.745126 0.021874 O\n0.339896 0.168948 0.611284 O\n0.509014 0.047158 0.423502 O\n0.480515 0.244776 0.020001 O\n0.755971 0.934886 0.177271 O\n0.089328 0.448373 0.701039 O\n0.337537 0.132596 0.949795 O\n0.002069 0.640468 0.425589 O\n0.583131 0.023650 0.702148 O\n0.745126 0.919766 0.521874 O\n0.047158 0.509014 0.923502 O\n0.288803 0.466878 0.361263 O\n0.796057 0.972156 0.363618 O\n0.244776 0.480515 0.520001 O\n0.379642 0.439707 0.171793 O\n0.934886 0.755971 0.677271 O\n0.640468 0.002069 0.925589 O\n0.626785 0.212286 0.455483 O\n0.090568 0.843157 0.110129 O\n0.102324 0.797186 0.268702 O\n0.607697 0.310339 0.273808 O\n0.466878 0.288803 0.861263 O\n0.972156 0.796057 0.863618 O\n0.439707 0.379642 0.671793 O\n0.212286 0.626785 0.955483 O\n0.139538 0.835302 0.449002 O\n0.843157 0.090568 0.610129 O\n0.797186 0.102324 0.768702 O\n0.310339 0.607697 0.773808 O\n0.835302 0.139538 0.949002 O\n",
"nsites": 112,
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"elements": [
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"V",
"Si",
"O"
],
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"density": 2.7155060965161786,
"density_atomic": 0.07633225197950005,
"volume": 1467.2696939437728,
"volume_molar": 7.889379133760286,
"formula_full": "Li16 V16 Si16 O64",
"formula_reduced": "LiVSiO4",
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"updated_at": "2021-11-28T01:35:43.587000Z",
"spacegroup": 9
},
{
"id": "mp-11834",
"created_at": "2022-09-04T14:42:04.771014Z",
"structure_string": "Cu1 Ni1 Sb2\n1.0\n2.048579 -3.548243 0.000000\n2.048579 3.548243 0.000000\n0.000000 0.000000 5.137168\nCu Ni Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.274203 Sb\n0.666667 0.333333 0.725797 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.132512853491747,
"density_atomic": 0.053559949139419305,
"volume": 74.68266987311347,
"volume_molar": 11.243738757712515,
"formula_full": "Cu1 Ni1 Sb2",
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"energy": -19.10362035,
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"updated_at": "2021-11-28T01:35:34.165000Z",
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},
{
"id": "mp-684119",
"created_at": "2022-09-04T14:42:04.701537Z",
"structure_string": "Li4 Ti4 P20 O60\n1.0\n13.746417 0.000000 0.000000\n0.000000 8.925794 0.000000\n0.000000 2.033091 10.207292\nLi Ti P O\n4 4 20 60\ndirect\n0.373252 0.929645 0.767000 Li\n0.126748 0.929645 0.267000 Li\n0.626748 0.070355 0.233000 Li\n0.873252 0.070355 0.733000 Li\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.913389 0.822091 0.568428 P\n0.250835 0.983279 0.521919 P\n0.249165 0.983279 0.021919 P\n0.413389 0.177909 0.931572 P\n0.586611 0.822091 0.068428 P\n0.356464 0.473286 0.756925 P\n0.924840 0.816628 0.083945 P\n0.141346 0.475860 0.753583 P\n0.856464 0.526714 0.743075 P\n0.858654 0.524140 0.246417 P\n0.086611 0.177909 0.431572 P\n0.643536 0.526714 0.243075 P\n0.358654 0.475860 0.253583 P\n0.143536 0.473286 0.256925 P\n0.641346 0.524140 0.746417 P\n0.575160 0.816628 0.583945 P\n0.075160 0.183372 0.916055 P\n0.750835 0.016721 0.978081 P\n0.749165 0.016721 0.478081 P\n0.424840 0.183372 0.416055 P\n0.522947 0.712083 0.006289 O\n0.025244 0.291730 0.995570 O\n0.987872 0.908111 0.152752 O\n0.333999 0.114492 0.039205 O\n0.880156 0.496226 0.391791 O\n0.850687 0.701733 0.681775 O\n0.269204 0.937091 0.895213 O\n0.730796 0.062909 0.104787 O\n0.423665 0.557125 0.336315 O\n0.356743 0.299248 0.308552 O\n0.268164 0.877111 0.647435 O\n0.119844 0.503774 0.608209 O\n0.230796 0.937091 0.395213 O\n0.751136 0.467504 0.225883 O\n0.748864 0.467504 0.725883 O\n0.040594 0.066689 0.363549 O\n0.844564 0.897245 0.988892 O\n0.959406 0.933311 0.636451 O\n0.248864 0.532496 0.774117 O\n0.768164 0.122889 0.852565 O\n0.576335 0.442875 0.663685 O\n0.578389 0.443558 0.160897 O\n0.974756 0.708270 0.004430 O\n0.459406 0.066689 0.863549 O\n0.477053 0.287917 0.993711 O\n0.512128 0.908111 0.652752 O\n0.474756 0.291730 0.495570 O\n0.251136 0.532496 0.274117 O\n0.166001 0.114492 0.539205 O\n0.655436 0.897245 0.488892 O\n0.880205 0.498417 0.887321 O\n0.487872 0.091889 0.347248 O\n0.119795 0.501583 0.112679 O\n0.149313 0.298267 0.318225 O\n0.923665 0.442875 0.163685 O\n0.012128 0.091889 0.847248 O\n0.731836 0.122889 0.352565 O\n0.833999 0.885508 0.460795 O\n0.022947 0.287917 0.493711 O\n0.619844 0.496226 0.891791 O\n0.977053 0.712083 0.506289 O\n0.769204 0.062909 0.604787 O\n0.649313 0.701733 0.181775 O\n0.143257 0.299248 0.808552 O\n0.380205 0.501583 0.612679 O\n0.643257 0.700752 0.691448 O\n0.619795 0.498417 0.387321 O\n0.921611 0.443558 0.660897 O\n0.076335 0.557125 0.836315 O\n0.540594 0.933311 0.136451 O\n0.350687 0.298267 0.818225 O\n0.525244 0.708270 0.504430 O\n0.380156 0.503774 0.108209 O\n0.344564 0.102755 0.511108 O\n0.155436 0.102755 0.011108 O\n0.421611 0.556442 0.839103 O\n0.666001 0.885508 0.960795 O\n0.078389 0.556442 0.339103 O\n0.231836 0.877111 0.147435 O\n0.856743 0.700752 0.191448 O\n",
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"elements": [
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],
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"formula_full": "Li4 Ti4 P20 O60",
"formula_reduced": "LiTi(PO3)5",
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},
{
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