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{
"id": "mp-1025768",
"created_at": "2022-09-04T14:47:29.614595Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.672585 -2.897002 0.000000\n1.672585 2.897002 0.000000\n0.000000 0.000000 31.008151\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333333 0.666667 0.408018 Te\n0.333333 0.666667 0.285864 Te\n0.666667 0.333333 0.346986 Mo\n0.333333 0.666667 0.115647 W\n0.333333 0.666667 0.578368 W\n0.666667 0.333333 0.524387 Se\n0.666667 0.333333 0.632294 Se\n0.666667 0.333333 0.066556 S\n0.666667 0.333333 0.164722 S\n",
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"formula_full": "Te2 Mo1 W2 Se2 S2",
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{
"id": "mp-1246703",
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"structure_string": "Zn10 Ge4 N12\n1.0\n5.302489 -0.036203 0.368335\n-3.021908 4.823337 0.000000\n-1.327318 -0.831588 13.906512\nZn Ge N\n10 4 12\ndirect\n0.234108 0.850577 0.041272 Zn\n0.765892 0.616470 0.458728 Zn\n0.765892 0.149423 0.958728 Zn\n0.234108 0.383530 0.541272 Zn\n0.283374 0.219720 0.725440 Zn\n0.716626 0.936347 0.774560 Zn\n0.716626 0.780280 0.274560 Zn\n0.283374 0.063653 0.225440 Zn\n0.000000 0.548784 0.750000 Zn\n0.000000 0.451216 0.250000 Zn\n0.577625 0.033755 0.595940 Ge\n0.422375 0.456130 0.904060 Ge\n0.422375 0.966245 0.404060 Ge\n0.577625 0.543870 0.095940 Ge\n0.965647 0.253169 0.645197 N\n0.034353 0.287522 0.854803 N\n0.034353 0.746831 0.354803 N\n0.965647 0.712478 0.145197 N\n0.358245 0.917291 0.707111 N\n0.641755 0.559045 0.792889 N\n0.641755 0.082709 0.292889 N\n0.358245 0.440955 0.207111 N\n0.485681 0.228932 0.502837 N\n0.514319 0.743252 0.997163 N\n0.514319 0.771068 0.497163 N\n0.485681 0.256748 0.002837 N\n",
"nsites": 26,
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"formula_full": "Zn10 Ge4 N12",
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"updated_at": "2021-11-28T01:38:13.133000Z",
"spacegroup": 15
},
{
"id": "mp-752766",
"created_at": "2022-09-04T14:47:31.148332Z",
"structure_string": "Li6 Cr3 Si3 O12\n1.0\n5.102004 -0.000186 0.000186\n-2.551163 4.418554 -0.000267\n0.000044 0.000114 11.711802\nLi Cr Si O\n6 3 3 12\ndirect\n0.332987 0.896072 0.585545 Li\n0.103849 0.436864 0.918948 Li\n0.563061 0.666885 0.252273 Li\n0.436915 0.103765 0.081015 Li\n0.667022 0.563100 0.747781 Li\n0.896131 0.332996 0.414446 Li\n0.999848 0.451476 0.166692 Cr\n0.548472 0.548288 0.500054 Cr\n0.451402 0.999738 0.833220 Cr\n0.000029 0.199652 0.666656 Si\n0.199587 0.000047 0.333387 Si\n0.800460 0.800488 0.999956 Si\n0.130758 0.843094 0.960472 O\n0.120372 0.442791 0.559593 O\n0.322382 0.879702 0.226303 O\n0.156870 0.287773 0.293920 O\n0.287834 0.157015 0.706011 O\n0.712219 0.869221 0.627282 O\n0.557342 0.677767 0.892954 O\n0.677677 0.557306 0.107024 O\n0.442695 0.120394 0.440403 O\n0.869233 0.712270 0.372808 O\n0.843170 0.130845 0.039505 O\n0.879690 0.322450 0.773719 O\n",
"nsites": 24,
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"elements": [
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"Si",
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],
"chemical_system": "Cr-Li-O-Si",
"density": 2.980473293092047,
"density_atomic": 0.09090247330926216,
"volume": 264.01921890891623,
"volume_molar": 6.6248370817281135,
"formula_full": "Li6 Cr3 Si3 O12",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy": -178.79525187000002,
"energy_per_atom": -7.449802161250001,
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"updated_at": "2021-11-28T01:38:12.358000Z",
"spacegroup": 152
},
{
"id": "mp-1177227",
"created_at": "2022-09-04T14:47:29.142325Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n-5.878598 0.000000 0.000000\n2.922235 5.140284 0.000000\n-0.032442 -0.091373 -9.590559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.327864 0.666652 0.109216 Li\n0.001735 0.001958 0.002817 Li\n0.999754 0.997735 0.504277 Li\n0.661429 0.337912 0.607453 Li\n0.822754 0.658390 0.284421 V\n0.173469 0.829360 0.784810 V\n0.339322 0.162481 0.286303 V\n0.661594 0.831814 0.786076 Cr\n0.168706 0.338759 0.786173 Cr\n0.831718 0.169992 0.286394 Cr\n0.339873 0.661544 0.508590 Fe\n0.680012 0.334524 0.007861 Fe\n0.674440 0.835676 0.400359 O\n0.477240 0.521869 0.659863 O\n0.323522 0.678159 0.896160 O\n0.005800 0.993562 0.691267 O\n0.000427 0.994197 0.189109 O\n0.175274 0.320489 0.397052 O\n0.465874 0.963970 0.664633 O\n0.036279 0.533796 0.664747 O\n0.838536 0.162126 0.902563 O\n0.156253 0.827274 0.394135 O\n0.960190 0.479458 0.161542 O\n0.505525 0.040570 0.164117 O\n0.666928 0.338959 0.397148 O\n0.850291 0.675260 0.894919 O\n0.527824 0.492542 0.164836 O\n0.327663 0.151273 0.895317 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-V",
"density": 4.035297838963243,
"density_atomic": 0.0966169298501223,
"volume": 289.80428216292114,
"volume_molar": 6.233007785842387,
"formula_full": "Li4 V3 Cr3 Fe2 O16",
"formula_reduced": "Li4V3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -223.48178219,
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"band_gap": 1.0328999999999997,
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"updated_at": "2021-11-28T01:38:11.669000Z",
"spacegroup": 1
},
{
"id": "mp-1274308",
"created_at": "2022-09-04T14:47:31.449254Z",
"structure_string": "Sr4 Co2 W2 O12\n1.0\n2.840751 2.858931 -3.990838\n0.000096 5.742288 7.991191\n2.840308 -2.858660 3.990708\nSr Co W O\n4 2 2 12\ndirect\n0.878329 0.127279 0.121675 Sr\n0.376802 0.626972 0.623168 Sr\n0.121673 0.872722 0.878323 Sr\n0.623197 0.373028 0.376833 Sr\n0.500000 0.000000 0.500001 Co\n0.000000 0.499999 0.000000 Co\n0.749820 0.750199 0.250147 W\n0.250180 0.249800 0.749853 W\n0.839709 0.599108 0.160305 O\n0.339919 0.099269 0.660102 O\n0.160291 0.400894 0.839695 O\n0.660080 0.900730 0.339899 O\n0.627297 0.352978 0.856874 O\n0.126783 0.853437 0.355343 O\n0.372703 0.647022 0.143125 O\n0.873216 0.146564 0.644657 O\n0.355339 0.146523 0.126855 O\n0.856917 0.647007 0.627391 O\n0.644661 0.853478 0.873146 O\n0.143083 0.352993 0.372608 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"W",
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],
"chemical_system": "Co-O-Sr-W",
"density": 6.566322429160341,
"density_atomic": 0.07693108911247858,
"volume": 259.9729216202648,
"volume_molar": 7.827967638928408,
"formula_full": "Sr4 Co2 W2 O12",
"formula_reduced": "Sr2CoWO6",
"formula_anonymous": "ABC2D6",
"energy": -158.43358096999998,
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"energy_uncorrected": -138.03758097,
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"updated_at": "2021-11-28T01:38:13.428000Z",
"spacegroup": 12
},
{
"id": "mp-1029915",
"created_at": "2022-09-04T14:47:30.825089Z",
"structure_string": "Ca8 Sn4 N8\n1.0\n2.564789 -5.639083 0.000000\n2.564789 5.639083 0.000000\n0.000000 0.000000 12.130428\nCa Sn N\n8 4 8\ndirect\n0.539300 0.460700 0.862445 Ca\n0.460700 0.539300 0.137555 Ca\n0.960700 0.039300 0.362445 Ca\n0.039300 0.960700 0.637555 Ca\n0.861628 0.138372 0.954174 Ca\n0.138372 0.861628 0.045826 Ca\n0.638372 0.361628 0.454174 Ca\n0.361628 0.638372 0.545826 Ca\n0.742916 0.257084 0.685572 Sn\n0.257084 0.742916 0.314428 Sn\n0.757084 0.242916 0.185572 Sn\n0.242916 0.757084 0.814428 Sn\n0.561662 0.438338 0.640556 N\n0.438338 0.561662 0.359444 N\n0.938338 0.061662 0.140556 N\n0.061662 0.938338 0.859444 N\n0.848843 0.151157 0.545271 N\n0.151157 0.848843 0.454729 N\n0.651157 0.348843 0.045271 N\n0.348843 0.651157 0.954729 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-N-Sn",
"density": 4.294750158701805,
"density_atomic": 0.056998541942707266,
"volume": 350.88616863398414,
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"formula_full": "Ca8 Sn4 N8",
"formula_reduced": "Ca2SnN2",
"formula_anonymous": "AB2C2",
"energy": -114.8839521,
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"updated_at": "2021-11-28T01:38:14.849000Z",
"spacegroup": 64
},
{
"id": "mp-1220918",
"created_at": "2022-09-04T14:47:30.883011Z",
"structure_string": "Nb18 Fe6 Ge4\n1.0\n0.000000 0.000000 5.043285\n-6.733430 6.733430 2.521643\n-6.768853 -6.768853 -2.521643\nNb Fe Ge\n18 6 4\ndirect\n0.244024 0.500000 0.500000 Nb\n0.755976 0.500000 0.500000 Nb\n0.330830 0.078038 0.739698 Nb\n0.669170 0.921962 0.260302 Nb\n0.832273 0.257530 0.922075 Nb\n0.167727 0.742470 0.077925 Nb\n0.589803 0.742470 0.922075 Nb\n0.410197 0.257530 0.077925 Nb\n0.908868 0.921962 0.739698 Nb\n0.091132 0.078038 0.260302 Nb\n0.431388 0.773009 0.635785 Nb\n0.568612 0.226991 0.364215 Nb\n0.932920 0.360126 0.225967 Nb\n0.067080 0.639874 0.774033 Nb\n0.793047 0.639874 0.225967 Nb\n0.206953 0.360126 0.774033 Nb\n0.704397 0.226991 0.635785 Nb\n0.295603 0.773009 0.364215 Nb\n0.865884 0.768231 0.500000 Fe\n0.134116 0.231769 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.369556 0.500000 0.239111 Ge\n0.630444 0.500000 0.760889 Ge\n",
"nsites": 28,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Ge-Nb",
"density": 8.300299400130546,
"density_atomic": 0.06090642271204832,
"volume": 459.72163120427575,
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"formula_full": "Nb18 Fe6 Ge4",
"formula_reduced": "Nb9Fe3Ge2",
"formula_anonymous": "A2B3C9",
"energy": -254.06662328,
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"updated_at": "2021-11-28T01:38:16.512000Z",
"spacegroup": 69
},
{
"id": "mp-1235654",
"created_at": "2022-09-04T14:47:30.918258Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.023045 -5.664160 0.118948\n-5.648898 0.025880 0.022766\n0.029496 0.158946 -8.136352\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.472378 0.491405 0.760390 Sr\n0.991357 0.010533 0.246971 Sr\n0.181888 0.960358 0.571102 Li\n0.925459 0.018873 0.822190 Pr\n0.476082 0.492916 0.253279 Pr\n0.989913 0.508701 0.014265 Fe\n0.562150 0.005472 0.489936 Fe\n0.028661 0.504110 0.500143 Ru\n0.483044 0.994753 0.001965 Ru\n0.003310 0.421401 0.737358 O\n0.480819 0.045756 0.740295 O\n0.029109 0.570358 0.254687 O\n0.525047 0.922212 0.249356 O\n0.247721 0.224658 0.445486 O\n0.743387 0.249781 0.032876 O\n0.719756 0.727065 0.976045 O\n0.343431 0.696937 0.506808 O\n0.865927 0.837289 0.547589 O\n0.210123 0.766357 0.961442 O\n0.239839 0.256695 0.034893 O\n0.730596 0.306276 0.452927 O\n",
"nsites": 21,
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"elements": [
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"Fe",
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"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.188762207091044,
"density_atomic": 0.08070180719653308,
"volume": 260.2172210203262,
"volume_molar": 7.4622130150496915,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.51571884,
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"updated_at": "2021-11-28T01:38:11.278000Z",
"spacegroup": 1
},
{
"id": "mp-1027993",
"created_at": "2022-09-04T14:47:31.123440Z",
"structure_string": "Mg14 Zr1 Zn1\n1.0\n6.402701 0.091054 0.000000\n-3.122496 5.408321 0.000000\n0.000000 0.000000 10.109318\nMg Zr Zn\n14 1 1\ndirect\n0.165197 0.332598 0.625000 Mg\n0.167649 0.833824 0.625000 Mg\n0.654616 0.333943 0.125000 Mg\n0.665236 0.330555 0.625000 Mg\n0.654616 0.820673 0.125000 Mg\n0.665236 0.834680 0.625000 Mg\n0.331158 0.164974 0.369216 Mg\n0.331158 0.164974 0.880784 Mg\n0.331158 0.666185 0.369216 Mg\n0.331158 0.666185 0.880784 Mg\n0.842480 0.171241 0.362231 Mg\n0.842480 0.171241 0.887769 Mg\n0.840225 0.670113 0.376955 Mg\n0.840225 0.670113 0.873045 Mg\n0.153923 0.826961 0.125000 Zr\n0.183483 0.341741 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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"Zr",
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],
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"density": 2.337878380018216,
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"volume": 352.938309735475,
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"formula_full": "Mg14 Zr1 Zn1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:38:08.729000Z",
"spacegroup": 38
},
{
"id": "mp-1246807",
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"structure_string": "Sr8 Mn4 N8\n1.0\n6.346713 0.018621 0.000000\n10.344778 4.947779 0.000000\n0.000000 0.000000 12.318646\nSr Mn N\n8 4 8\ndirect\n0.000000 0.444582 0.860649 Sr\n0.000000 0.555418 0.139351 Sr\n0.000000 0.055418 0.360649 Sr\n0.000000 0.944582 0.639351 Sr\n0.000000 0.140485 0.928026 Sr\n0.000000 0.859515 0.071974 Sr\n0.000000 0.359515 0.428026 Sr\n0.000000 0.640485 0.571974 Sr\n0.000000 0.264610 0.666022 Mn\n0.000000 0.735390 0.333978 Mn\n0.000000 0.235390 0.166022 Mn\n0.000000 0.764610 0.833978 Mn\n0.000000 0.416284 0.635977 N\n0.000000 0.583716 0.364023 N\n0.000000 0.083716 0.135977 N\n0.000000 0.916284 0.864023 N\n0.000000 0.154851 0.565759 N\n0.000000 0.845149 0.434241 N\n0.000000 0.345149 0.065759 N\n0.000000 0.654851 0.934241 N\n",
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