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{
"id": "mp-772898",
"created_at": "2022-09-04T14:44:07.198587Z",
"structure_string": "Al8 Ga8 O24\n1.0\n5.001676 0.000000 0.000000\n0.000000 8.601477 0.000000\n0.000000 0.000000 9.277844\nAl Ga O\n8 8 24\ndirect\n0.171465 0.154299 0.000962 Al\n0.182096 0.836752 0.804623 Al\n0.317904 0.336752 0.304623 Al\n0.328535 0.654299 0.500962 Al\n0.671465 0.345701 0.000962 Al\n0.682096 0.663248 0.804623 Al\n0.817904 0.163248 0.304623 Al\n0.828535 0.845701 0.500962 Al\n0.169382 0.467835 0.798467 Ga\n0.187885 0.149230 0.583632 Ga\n0.312115 0.649230 0.083632 Ga\n0.330618 0.967835 0.298467 Ga\n0.669382 0.032165 0.798467 Ga\n0.687885 0.350770 0.583632 Ga\n0.812115 0.850770 0.083632 Ga\n0.830618 0.532165 0.298467 Ga\n0.005987 0.326792 0.942306 O\n0.009082 0.010198 0.430145 O\n0.020457 0.677503 0.918071 O\n0.158404 0.829343 0.170127 O\n0.147392 0.164550 0.194665 O\n0.160141 0.492818 0.201391 O\n0.339859 0.992818 0.701391 O\n0.352608 0.664550 0.694665 O\n0.341596 0.329343 0.670127 O\n0.479543 0.177503 0.418071 O\n0.490918 0.510198 0.930145 O\n0.494013 0.826792 0.442306 O\n0.505987 0.173208 0.942306 O\n0.509082 0.489802 0.430145 O\n0.520457 0.822497 0.918071 O\n0.658404 0.670657 0.170127 O\n0.647392 0.335450 0.194665 O\n0.660141 0.007182 0.201391 O\n0.839859 0.507182 0.701391 O\n0.852608 0.835450 0.694665 O\n0.841596 0.170657 0.670127 O\n0.979543 0.322497 0.418071 O\n0.990918 0.989802 0.930145 O\n0.994013 0.673208 0.442306 O\n",
"nsites": 40,
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"formula_full": "Al8 Ga8 O24",
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"spacegroup": 33
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{
"id": "mp-21493",
"created_at": "2022-09-04T14:44:07.264793Z",
"structure_string": "U2 Ga8 Ru1\n1.0\n4.301002 0.000000 0.000000\n0.000000 4.301002 0.000000\n0.000000 0.000000 11.021961\nU Ga Ru\n2 8 1\ndirect\n0.000000 0.000000 0.691126 U\n0.000000 0.000000 0.308874 U\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.691019 Ga\n0.500000 0.500000 0.308981 Ga\n0.000000 0.500000 0.876656 Ga\n0.500000 0.000000 0.876656 Ga\n0.000000 0.500000 0.123344 Ga\n0.500000 0.000000 0.123344 Ga\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 11,
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"elements": [
"U",
"Ga",
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],
"chemical_system": "Ga-Ru-U",
"density": 9.243002226235504,
"density_atomic": 0.05395038225761129,
"volume": 203.89104839842216,
"volume_molar": 11.162369028720644,
"formula_full": "U2 Ga8 Ru1",
"formula_reduced": "U2Ga8Ru",
"formula_anonymous": "AB2C8",
"energy": -59.41969399,
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"updated_at": "2021-11-28T01:36:28.673000Z",
"spacegroup": 123
},
{
"id": "mp-540391",
"created_at": "2022-09-04T14:44:07.280103Z",
"structure_string": "Co4 P4 O16\n1.0\n5.272133 0.000000 0.000000\n0.000000 8.565921 0.000000\n0.000000 2.352410 8.250594\nCo P O\n4 4 16\ndirect\n0.194023 0.867654 0.629299 Co\n0.305860 0.223382 0.128229 Co\n0.694140 0.723382 0.128229 Co\n0.805977 0.367654 0.629299 Co\n0.690535 0.993934 0.759971 P\n0.309465 0.493934 0.759971 P\n0.193442 0.845883 0.257526 P\n0.806558 0.345883 0.257526 P\n0.582552 0.509000 0.690222 O\n0.134113 0.436747 0.640628 O\n0.787423 0.514774 0.131350 O\n0.228775 0.661945 0.776676 O\n0.771225 0.161945 0.776676 O\n0.359064 0.724203 0.198232 O\n0.914855 0.786075 0.271456 O\n0.295087 0.370331 0.927325 O\n0.417448 0.009000 0.690222 O\n0.212577 0.014774 0.131350 O\n0.713249 0.356581 0.424882 O\n0.286751 0.856581 0.424882 O\n0.865887 0.936747 0.640628 O\n0.640936 0.224203 0.198232 O\n0.704913 0.870331 0.927325 O\n0.085145 0.286075 0.271456 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-O-P",
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"formula_full": "Co4 P4 O16",
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"updated_at": "2021-11-28T01:36:31.803000Z",
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},
{
"id": "mp-1039304",
"created_at": "2022-09-04T14:44:07.316450Z",
"structure_string": "Ce2 Mg4\n1.0\n1.604986 5.737927 0.000000\n-1.604986 5.737927 0.000000\n0.000000 1.978536 8.102250\nCe Mg\n2 4\ndirect\n0.644561 0.644561 0.472532 Ce\n0.355439 0.355439 0.527468 Ce\n0.308710 0.308710 0.127467 Mg\n0.028179 0.028179 0.183254 Mg\n0.971821 0.971821 0.816746 Mg\n0.691290 0.691290 0.872533 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 4.199996476387444,
"density_atomic": 0.040205859257945245,
"volume": 149.2319803814245,
"volume_molar": 14.978266529174945,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
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"energy": -18.23863048,
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"updated_at": "2021-11-28T01:36:31.385000Z",
"spacegroup": 12
},
{
"id": "mp-1206086",
"created_at": "2022-09-04T14:44:07.318316Z",
"structure_string": "La2 Mg2 Ni4\n1.0\n4.195815 0.000000 0.000000\n-2.097908 6.408476 0.000000\n0.000000 0.000000 5.683823\nLa Mg Ni\n2 2 4\ndirect\n0.720252 0.440505 0.250000 La\n0.279748 0.559495 0.750000 La\n0.456433 0.912865 0.250000 Mg\n0.543567 0.087135 0.750000 Mg\n0.090166 0.180332 0.039363 Ni\n0.909834 0.819668 0.960637 Ni\n0.909834 0.819668 0.539363 Ni\n0.090166 0.180332 0.460637 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "La-Mg-Ni",
"density": 6.097487181079359,
"density_atomic": 0.05234537898311716,
"volume": 152.83106465959912,
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"formula_full": "La2 Mg2 Ni4",
"formula_reduced": "LaMgNi2",
"formula_anonymous": "ABC2",
"energy": -37.87677369,
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"updated_at": "2021-11-28T01:36:32.113000Z",
"spacegroup": 63
},
{
"id": "mp-26356",
"created_at": "2022-09-04T14:44:07.320732Z",
"structure_string": "Cr2 P8 O24\n1.0\n6.779360 4.859326 0.000000\n-6.779360 4.859326 0.000000\n0.000000 1.836794 7.475713\nCr P O\n2 8 24\ndirect\n0.867831 0.132169 0.250000 Cr\n0.132169 0.867831 0.750000 Cr\n0.749750 0.425156 0.378951 P\n0.574844 0.250250 0.121049 P\n0.795228 0.958491 0.669790 P\n0.425156 0.749750 0.878951 P\n0.250250 0.574844 0.621049 P\n0.204772 0.041509 0.330210 P\n0.041509 0.204772 0.830210 P\n0.958491 0.795228 0.169790 P\n0.610773 0.389227 0.250000 O\n0.870827 0.129173 0.750000 O\n0.129173 0.870827 0.250000 O\n0.344673 0.886500 0.816234 O\n0.746026 0.004609 0.492321 O\n0.630548 0.850740 0.814706 O\n0.113500 0.655327 0.683766 O\n0.858983 0.918725 0.168015 O\n0.918725 0.858983 0.668015 O\n0.385048 0.670379 0.068705 O\n0.389227 0.610773 0.750000 O\n0.329621 0.614952 0.431295 O\n0.004609 0.746026 0.992321 O\n0.149260 0.369452 0.685294 O\n0.850740 0.630548 0.314706 O\n0.253974 0.995391 0.507679 O\n0.670379 0.385048 0.568705 O\n0.995391 0.253974 0.007679 O\n0.614952 0.329621 0.931295 O\n0.081275 0.141017 0.331985 O\n0.141017 0.081275 0.831985 O\n0.886500 0.344673 0.316234 O\n0.369452 0.149260 0.185294 O\n0.655327 0.113500 0.183766 O\n",
"nsites": 34,
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"elements": [
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"P",
"O"
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"density": 2.480519146604042,
"density_atomic": 0.06902899793988213,
"volume": 492.54662554439597,
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"formula_full": "Cr2 P8 O24",
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"energy": -264.02454113,
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{
"id": "mp-1228915",
"created_at": "2022-09-04T14:44:07.337544Z",
"structure_string": "Cs2 Co2 Ni2 F12\n1.0\n-3.681914 3.703249 5.191650\n3.681914 -3.703249 5.191650\n3.681914 3.703249 -5.191650\nCs Co Ni F\n2 2 2 12\ndirect\n0.372074 0.622074 0.750000 Cs\n0.627926 0.377926 0.250000 Cs\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.318529 0.068529 0.250000 F\n0.927037 0.677037 0.250000 F\n0.330404 0.690476 0.261548 F\n0.928928 0.068856 0.238452 F\n0.330404 0.068856 0.639928 F\n0.928928 0.690476 0.860072 F\n0.681471 0.931471 0.750000 F\n0.072963 0.322963 0.750000 F\n0.669596 0.309524 0.738452 F\n0.071072 0.931144 0.761548 F\n0.669596 0.931144 0.360072 F\n0.071072 0.309524 0.139928 F\n",
"nsites": 18,
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"density": 4.27544614824969,
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{
"id": "mp-1105925",
"created_at": "2022-09-04T14:44:07.370990Z",
"structure_string": "La14 Pd6\n1.0\n5.194260 -8.996722 0.000000\n5.194260 8.996722 0.000000\n0.000000 0.000000 6.630586\nLa Pd\n14 6\ndirect\n0.333333 0.666667 0.458027 La\n0.666667 0.333333 0.958027 La\n0.125669 0.874331 0.249073 La\n0.748662 0.874331 0.249073 La\n0.125669 0.251338 0.249073 La\n0.874331 0.125669 0.749073 La\n0.251338 0.125669 0.749073 La\n0.874331 0.748662 0.749073 La\n0.538387 0.461613 0.438986 La\n0.923226 0.461613 0.438986 La\n0.538387 0.076774 0.438986 La\n0.461613 0.538387 0.938986 La\n0.076774 0.538387 0.938986 La\n0.461613 0.923226 0.938986 La\n0.812147 0.187853 0.190230 Pd\n0.375705 0.187853 0.190230 Pd\n0.812147 0.624295 0.190230 Pd\n0.187853 0.812147 0.690230 Pd\n0.624295 0.812147 0.690230 Pd\n0.187853 0.375705 0.690230 Pd\n",
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{
"id": "mp-982739",
"created_at": "2022-09-04T14:44:14.969642Z",
"structure_string": "Tm1 Hf1 Co2\n1.0\n0.000000 3.217076 3.217076\n3.217076 0.000000 3.217076\n3.217076 3.217076 0.000000\nTm Hf Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
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"structure_string": "Na1 Sr3 Be3 B3 O9 F4\n1.0\n4.177471 -5.316810 0.000000\n4.177471 5.316810 0.000000\n-2.589415 0.000000 6.246172\nNa Sr Be B O F\n1 3 3 3 9 4\ndirect\n0.283044 0.283044 0.283044 Na\n0.482526 0.876260 0.482526 Sr\n0.482526 0.482526 0.876260 Sr\n0.876260 0.482526 0.482526 Sr\n0.069418 0.794344 0.069418 Be\n0.069418 0.069418 0.794344 Be\n0.794344 0.069418 0.069418 Be\n0.934033 0.397278 0.934033 B\n0.934033 0.934033 0.397278 B\n0.397278 0.934033 0.934033 B\n0.310567 0.836641 0.065129 O\n0.065129 0.310567 0.836641 O\n0.836641 0.065129 0.310567 O\n0.065129 0.836641 0.310567 O\n0.310567 0.065129 0.836641 O\n0.836641 0.310567 0.065129 O\n0.897906 0.582559 0.897906 O\n0.897906 0.897906 0.582559 O\n0.582559 0.897906 0.897906 O\n0.545741 0.263229 0.545741 F\n0.545741 0.545741 0.263229 F\n0.263229 0.545741 0.545741 F\n0.998636 0.998636 0.998636 F\n",
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{
"id": "mp-568244",
"created_at": "2022-09-04T14:44:07.259086Z",
"structure_string": "Tl2 Sn4 Br10\n1.0\n-4.228006 4.228006 7.439502\n4.228006 -4.228006 7.439502\n4.228006 4.228006 -7.439502\nTl Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Tl\n0.750000 0.750000 0.000000 Tl\n0.824396 0.675604 0.500000 Sn\n0.324396 0.824395 0.148791 Sn\n0.675604 0.175604 0.851209 Sn\n0.175604 0.324396 0.500000 Sn\n0.203784 0.026933 0.500000 Br\n0.703784 0.203784 0.176851 Br\n0.500000 0.500000 0.000000 Br\n0.026933 0.526933 0.823149 Br\n0.796216 0.973067 0.500000 Br\n0.526933 0.703784 0.500000 Br\n0.296216 0.796216 0.823149 Br\n0.973067 0.473067 0.176851 Br\n0.000000 0.000000 0.000000 Br\n0.473067 0.296216 0.500000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Br"
],
"chemical_system": "Br-Sn-Tl",
"density": 5.25251091639508,
"density_atomic": 0.030077721696664176,
"volume": 531.9551846832371,
"volume_molar": 20.021931251089057,
"formula_full": "Tl2 Sn4 Br10",
"formula_reduced": "TlSn2Br5",
"formula_anonymous": "AB2C5",
"energy": -55.40756582,
"energy_per_atom": -3.46297286375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.06756582,
"band_gap": 2.3623,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.592000Z",
"spacegroup": 140
},
{
"id": "mp-1212951",
"created_at": "2022-09-04T14:44:05.408316Z",
"structure_string": "Fe4 H16 N8 F20\n1.0\n6.356666 0.000000 0.000000\n0.000000 7.660688 0.000000\n0.000000 0.000000 11.205292\nFe H N F\n4 16 8 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.504930 0.250000 0.775045 H\n0.495070 0.750000 0.224955 H\n0.995070 0.750000 0.275045 H\n0.004930 0.250000 0.724955 H\n0.359757 0.250000 0.900660 H\n0.640243 0.750000 0.099340 H\n0.140243 0.750000 0.400660 H\n0.859757 0.250000 0.599340 H\n0.088983 0.139091 0.604335 H\n0.911017 0.860909 0.395665 H\n0.411017 0.860909 0.104335 H\n0.911017 0.639091 0.395665 H\n0.588983 0.139091 0.895665 H\n0.088983 0.360909 0.604335 H\n0.588983 0.360909 0.895665 H\n0.411017 0.639091 0.104335 H\n0.010205 0.250000 0.633055 N\n0.989795 0.750000 0.366945 N\n0.489795 0.750000 0.133055 N\n0.510205 0.250000 0.866945 N\n0.025452 0.250000 0.322629 N\n0.974548 0.750000 0.677371 N\n0.474548 0.750000 0.822629 N\n0.525452 0.250000 0.177371 N\n0.400087 0.554348 0.351111 F\n0.599913 0.445652 0.648889 F\n0.099913 0.445652 0.851111 F\n0.599913 0.054348 0.648889 F\n0.900087 0.554348 0.148889 F\n0.400087 0.945652 0.351111 F\n0.900087 0.945652 0.148889 F\n0.099913 0.054348 0.851111 F\n0.263802 0.049558 0.063212 F\n0.736198 0.950442 0.936788 F\n0.236198 0.950442 0.563212 F\n0.736198 0.549558 0.936788 F\n0.763802 0.049558 0.436788 F\n0.263802 0.450442 0.063212 F\n0.763802 0.450442 0.436788 F\n0.236198 0.549558 0.563212 F\n0.408783 0.250000 0.480101 F\n0.591217 0.750000 0.519899 F\n0.091217 0.750000 0.980101 F\n0.908783 0.250000 0.019899 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-N",
"density": 2.2261792126697775,
"density_atomic": 0.0879672248452446,
"volume": 545.657772931265,
"volume_molar": 6.845891490375407,
"formula_full": "Fe4 H16 N8 F20",
"formula_reduced": "FeH4N2F5",
"formula_anonymous": "AB2C4D5",
"energy": -243.94161431,
"energy_per_atom": -5.082116964791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.78961431,
"band_gap": 0.4173,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0011365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.042000Z",
"spacegroup": 62
}
]
}