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{
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"results": [
{
"id": "mp-1323680",
"created_at": "2022-09-04T14:48:11.687801Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.842801 0.499648 0.384500 Li\n0.611188 0.492237 0.808188 Li\n0.000000 0.000000 0.500000 Li\n0.388812 0.507763 0.191812 Li\n0.157199 0.500352 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.807306 0.996938 0.897791 Ni\n0.192694 0.003062 0.102209 Ni\n0.404732 0.003120 0.702346 Sb\n0.595268 0.996880 0.297654 Sb\n0.217410 0.223754 0.835360 O\n0.409191 0.766430 0.938636 O\n0.580311 0.778515 0.552900 O\n0.982049 0.234931 0.245739 O\n0.784795 0.235953 0.656233 O\n0.215205 0.764047 0.343767 O\n0.017951 0.765069 0.754261 O\n0.419689 0.221485 0.447100 O\n0.590809 0.233570 0.061364 O\n0.782590 0.776246 0.164640 O\n",
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"spacegroup": 2
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{
"id": "mp-756796",
"created_at": "2022-09-04T14:48:09.972448Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.083993 -2.901653 4.229916\n3.084391 2.902033 4.233644\n-5.786261 6.149820 0.000008\nLi Ti V O\n8 4 4 16\ndirect\n0.250000 0.249995 0.249987 Li\n0.750000 0.750006 0.750013 Li\n0.750000 0.249995 0.750013 Li\n0.250000 0.750005 0.249986 Li\n0.000001 0.499994 0.999999 Li\n0.499999 0.000006 0.500001 Li\n0.499999 0.499994 0.999998 Li\n0.000001 0.000006 0.500001 Li\n0.499993 0.999990 0.999992 Ti\n0.000001 0.500009 0.500006 Ti\n0.000007 0.999990 0.999994 Ti\n0.499999 0.500009 0.500007 Ti\n0.250001 0.749995 0.749992 V\n0.749999 0.749993 0.250010 V\n0.750001 0.250007 0.250010 V\n0.250000 0.250005 0.749993 V\n0.500722 0.499871 0.265209 O\n0.000716 0.999867 0.765205 O\n0.999279 0.500131 0.265209 O\n0.499286 0.000130 0.765205 O\n0.000723 0.499870 0.734795 O\n0.500712 0.999867 0.234792 O\n0.499276 0.500132 0.734795 O\n0.999286 0.000130 0.234791 O\n0.250185 0.230025 0.999556 O\n0.750185 0.730029 0.499553 O\n0.249816 0.769972 0.999555 O\n0.749815 0.269974 0.499554 O\n0.750184 0.230025 0.000441 O\n0.250184 0.730031 0.500448 O\n0.749815 0.769973 0.000442 O\n0.249815 0.269974 0.500449 O\n",
"nsites": 32,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.87783689340918,
"density_atomic": 0.10573606088695936,
"volume": 302.64036442789995,
"volume_molar": 5.695446482007846,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.37737118,
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"updated_at": "2021-11-28T01:38:33.505000Z",
"spacegroup": 74
},
{
"id": "mp-1372169",
"created_at": "2022-09-04T14:48:11.673068Z",
"structure_string": "Al2 Fe3 Bi3 O12\n1.0\n5.360315 0.000000 0.000000\n-2.640758 4.914143 0.000000\n-0.026033 -3.161815 8.980776\nAl Fe Bi O\n2 3 3 12\ndirect\n0.459786 0.444523 0.492805 Al\n0.921744 0.233890 0.633038 Al\n0.428663 0.684555 0.153999 Fe\n0.672376 0.466883 0.874559 Fe\n0.159369 0.913171 0.404858 Fe\n0.775117 0.264154 0.257062 Bi\n0.273555 0.788266 0.755579 Bi\n0.023365 0.031277 0.000911 Bi\n0.393955 0.332882 0.291028 O\n0.908733 0.900282 0.775108 O\n0.051666 0.188278 0.483240 O\n0.532417 0.642861 0.978419 O\n0.026073 0.590236 0.058724 O\n0.516576 0.102671 0.562727 O\n0.383715 0.754010 0.356706 O\n0.897778 0.348605 0.801108 O\n0.854361 0.895969 0.231575 O\n0.368787 0.450667 0.686718 O\n0.497770 0.105983 0.021382 O\n0.892193 0.590838 0.526453 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Fe",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Fe-O",
"density": 7.303160825373288,
"density_atomic": 0.08454307294499185,
"volume": 236.56580371774572,
"volume_molar": 7.12316284495398,
"formula_full": "Al2 Fe3 Bi3 O12",
"formula_reduced": "Al2Fe3(BiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -125.10534644,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:44.684000Z",
"spacegroup": 1
},
{
"id": "mp-1184678",
"created_at": "2022-09-04T14:48:11.685745Z",
"structure_string": "Hf2 Fe1 Rh1\n1.0\n0.000000 3.223309 3.223309\n3.223309 0.000000 3.223309\n3.223309 3.223309 0.000000\nHf Fe Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Rh\n",
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"elements": [
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"Rh"
],
"chemical_system": "Fe-Hf-Rh",
"density": 12.786041080731328,
"density_atomic": 0.05972060149858573,
"volume": 66.97856183003658,
"volume_molar": 10.083858181071088,
"formula_full": "Hf2 Fe1 Rh1",
"formula_reduced": "Hf2FeRh",
"formula_anonymous": "ABC2",
"energy": -38.05536389,
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"energy_uncorrected": -38.05536389,
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"updated_at": "2021-11-28T01:38:27.724000Z",
"spacegroup": 225
},
{
"id": "mp-772169",
"created_at": "2022-09-04T14:48:11.862034Z",
"structure_string": "Li4 Fe3 Ni3 Te2 O16\n1.0\n2.968938 5.146496 0.000000\n-2.968938 5.146496 0.000000\n0.000000 0.060120 9.706433\nLi Fe Ni Te O\n4 3 3 2 16\ndirect\n0.664888 0.664888 0.091232 Li\n0.997078 0.997078 0.016356 Li\n0.997993 0.997993 0.512956 Li\n0.332945 0.332945 0.587668 Li\n0.341076 0.831050 0.787419 Fe\n0.831050 0.341076 0.787419 Fe\n0.170694 0.170694 0.286805 Fe\n0.828337 0.828337 0.788718 Ni\n0.170777 0.658718 0.287884 Ni\n0.658718 0.170777 0.287884 Ni\n0.669431 0.669431 0.514648 Te\n0.335938 0.335938 0.018388 Te\n0.344790 0.831823 0.408737 O\n0.519226 0.519226 0.647334 O\n0.660525 0.660525 0.891407 O\n0.002703 0.002703 0.701727 O\n0.001764 0.001764 0.203631 O\n0.831823 0.344790 0.408737 O\n0.514941 0.962198 0.646825 O\n0.962198 0.514941 0.646825 O\n0.173410 0.173410 0.907654 O\n0.831011 0.831011 0.409943 O\n0.036207 0.477413 0.146751 O\n0.477413 0.036207 0.146751 O\n0.330429 0.330429 0.388038 O\n0.174227 0.658394 0.910563 O\n0.481123 0.481123 0.149454 O\n0.658394 0.174227 0.910563 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Ni",
"Te",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Te",
"density": 4.940781371815187,
"density_atomic": 0.09439643797845532,
"volume": 296.62136198815693,
"volume_molar": 6.379627122555695,
"formula_full": "Li4 Fe3 Ni3 Te2 O16",
"formula_reduced": "Li4Fe3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.47652897,
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"updated_at": "2021-11-28T01:38:31.377000Z",
"spacegroup": 8
},
{
"id": "mp-1366347",
"created_at": "2022-09-04T14:48:09.973022Z",
"structure_string": "Ca8 Ta16 Co8 O56\n1.0\n15.143053 0.000000 0.000000\n0.000000 7.167170 0.000000\n0.000000 2.462874 11.543941\nCa Ta Co O\n8 16 8 56\ndirect\n0.510313 0.939930 0.729368 Ca\n0.871323 0.686681 0.960694 Ca\n0.371323 0.313319 0.539306 Ca\n0.128677 0.313319 0.039306 Ca\n0.628677 0.686681 0.460694 Ca\n0.989687 0.939930 0.229368 Ca\n0.489687 0.060070 0.270632 Ca\n0.010313 0.060070 0.770632 Ca\n0.874838 0.165137 0.977142 Ta\n0.015794 0.577274 0.691683 Ta\n0.484206 0.577274 0.191683 Ta\n0.984206 0.422726 0.308317 Ta\n0.717380 0.493712 0.798688 Ta\n0.217380 0.506288 0.701312 Ta\n0.282620 0.506288 0.201312 Ta\n0.782620 0.493712 0.298688 Ta\n0.515794 0.422726 0.808317 Ta\n0.140469 0.128705 0.484128 Ta\n0.640469 0.871295 0.015872 Ta\n0.859531 0.871295 0.515872 Ta\n0.374838 0.834863 0.522858 Ta\n0.625162 0.165137 0.477142 Ta\n0.125162 0.834863 0.022858 Ta\n0.359531 0.128705 0.984128 Ta\n0.668713 0.357061 0.079231 Co\n0.168713 0.642939 0.420769 Co\n0.331287 0.642939 0.920769 Co\n0.831287 0.357061 0.579231 Co\n0.754544 0.008113 0.243577 Co\n0.254544 0.991887 0.256423 Co\n0.245456 0.991887 0.756423 Co\n0.745456 0.008113 0.743577 Co\n0.991581 0.231994 0.961075 O\n0.491581 0.768006 0.538925 O\n0.008419 0.768006 0.038925 O\n0.508419 0.231994 0.461075 O\n0.858765 0.008630 0.871047 O\n0.358765 0.991370 0.628953 O\n0.141235 0.991370 0.128953 O\n0.641235 0.008630 0.371047 O\n0.859868 0.011495 0.122676 O\n0.359868 0.988505 0.377324 O\n0.140132 0.988505 0.877324 O\n0.640132 0.011495 0.622676 O\n0.279320 0.328739 0.956675 O\n0.779320 0.671261 0.543325 O\n0.720680 0.671261 0.043325 O\n0.220680 0.328739 0.456675 O\n0.364216 0.027086 0.141974 O\n0.864216 0.972914 0.358026 O\n0.635784 0.972914 0.858026 O\n0.135784 0.027086 0.641974 O\n0.333041 0.939319 0.899559 O\n0.442984 0.628804 0.814485 O\n0.833041 0.060681 0.600441 O\n0.166959 0.939319 0.399559 O\n0.478390 0.275918 0.705483 O\n0.978390 0.724082 0.794517 O\n0.521610 0.724082 0.294517 O\n0.021610 0.275918 0.205483 O\n0.472721 0.231926 0.945646 O\n0.972721 0.768074 0.554354 O\n0.527279 0.768074 0.054354 O\n0.027279 0.231926 0.445646 O\n0.889503 0.563674 0.206773 O\n0.389503 0.436326 0.293227 O\n0.110497 0.436326 0.793227 O\n0.610497 0.563674 0.706773 O\n0.744591 0.306055 0.220956 O\n0.244591 0.693945 0.279044 O\n0.255409 0.693945 0.779044 O\n0.755409 0.306055 0.720956 O\n0.700827 0.385655 0.444794 O\n0.200827 0.614345 0.055206 O\n0.299173 0.614345 0.555206 O\n0.799173 0.385655 0.944794 O\n0.725016 0.724003 0.285141 O\n0.225016 0.275997 0.214859 O\n0.274984 0.275997 0.714859 O\n0.774984 0.724003 0.785141 O\n0.875897 0.411317 0.415401 O\n0.375897 0.588683 0.084599 O\n0.124103 0.588683 0.584599 O\n0.624103 0.411317 0.915401 O\n0.057016 0.628804 0.314485 O\n0.557016 0.371196 0.185515 O\n0.942984 0.371196 0.685515 O\n0.666959 0.060681 0.100441 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Ta",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Ta",
"density": 6.074419046491476,
"density_atomic": 0.07023723808139498,
"volume": 1252.8966457653203,
"volume_molar": 8.5739999528757,
"formula_full": "Ca8 Ta16 Co8 O56",
"formula_reduced": "CaTa2CoO7",
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"energy": -790.32741451,
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"updated_at": "2021-11-28T01:38:31.438000Z",
"spacegroup": 14
},
{
"id": "mp-1213842",
"created_at": "2022-09-04T14:48:11.773117Z",
"structure_string": "Cr6 Pb10 Cl2 O24\n1.0\n5.207615 -9.019854 0.000000\n5.207615 9.019854 0.000000\n0.000000 0.000000 7.379977\nCr Pb Cl O\n6 10 2 24\ndirect\n0.972827 0.382475 0.750000 Cr\n0.027173 0.617525 0.250000 Cr\n0.409648 0.027173 0.750000 Cr\n0.590352 0.972827 0.250000 Cr\n0.617525 0.590352 0.750000 Cr\n0.382475 0.409648 0.250000 Cr\n0.666667 0.333333 0.007062 Pb\n0.333333 0.666667 0.992938 Pb\n0.333333 0.666667 0.507062 Pb\n0.666667 0.333333 0.492938 Pb\n0.757163 0.014003 0.750000 Pb\n0.242837 0.985997 0.250000 Pb\n0.256840 0.242837 0.750000 Pb\n0.743160 0.757163 0.250000 Pb\n0.985997 0.743160 0.750000 Pb\n0.014003 0.256840 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.510506 0.674839 0.750000 O\n0.489494 0.325161 0.250000 O\n0.164333 0.489494 0.750000 O\n0.835667 0.510506 0.250000 O\n0.325161 0.835667 0.750000 O\n0.674839 0.164333 0.250000 O\n0.909233 0.268340 0.936668 O\n0.090767 0.731660 0.063332 O\n0.359107 0.090767 0.936668 O\n0.090767 0.731660 0.436668 O\n0.640893 0.909233 0.063332 O\n0.909233 0.268340 0.563332 O\n0.731660 0.640893 0.936668 O\n0.640893 0.909233 0.436668 O\n0.268340 0.359107 0.063332 O\n0.359107 0.090767 0.563332 O\n0.268340 0.359107 0.436668 O\n0.731660 0.640893 0.563332 O\n0.875168 0.478978 0.750000 O\n0.124832 0.521022 0.250000 O\n0.603809 0.124832 0.750000 O\n0.396191 0.875168 0.250000 O\n0.521022 0.396191 0.750000 O\n0.478978 0.603809 0.250000 O\n",
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],
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"formula_full": "Cr6 Pb10 Cl2 O24",
"formula_reduced": "Cr3Pb5ClO12",
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"energy": -289.1915324,
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"spacegroup": 176
},
{
"id": "mp-1234013",
"created_at": "2022-09-04T14:48:10.015339Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.593805 -0.188042 0.362369\n-0.222430 9.499284 -0.048730\n-1.733315 0.013271 4.990055\nMg Fe P O\n1 4 4 16\ndirect\n0.009123 0.892068 0.645440 Mg\n0.204129 0.457838 0.427938 Fe\n0.343179 0.977440 0.048207 Fe\n0.706162 0.017752 0.979167 Fe\n0.802825 0.520799 0.538353 Fe\n0.171841 0.650675 0.865937 P\n0.296983 0.125891 0.588693 P\n0.703554 0.838284 0.414019 P\n0.803173 0.359027 0.122029 P\n0.992055 0.661663 0.679582 O\n0.161614 0.064716 0.710766 O\n0.205268 0.815901 0.929940 O\n0.270642 0.056841 0.314766 O\n0.286675 0.603681 0.716063 O\n0.178817 0.572448 0.115602 O\n0.308008 0.283681 0.577916 O\n0.452686 0.066655 0.795434 O\n0.557457 0.917196 0.233452 O\n0.660097 0.682358 0.437310 O\n0.795981 0.429882 0.854948 O\n0.664951 0.404916 0.235195 O\n0.774105 0.911510 0.691430 O\n0.812091 0.199694 0.094873 O\n0.842926 0.869153 0.281681 O\n0.953991 0.419928 0.351258 O\n",
"nsites": 25,
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"volume": 413.1094984619079,
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"formula_full": "Mg1 Fe4 P4 O16",
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"formula_anonymous": "AB4C4D16",
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{
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{
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