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{
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{
"id": "mp-1044277",
"created_at": "2022-09-04T14:41:33.542946Z",
"structure_string": "Ca2 Ti2 Mn2 P6 O24\n1.0\n8.874646 -0.023891 -0.016660\n4.666228 7.548923 -0.016660\n4.666228 2.593150 7.089576\nCa Ti Mn P O\n2 2 2 6 24\ndirect\n0.997912 0.997912 0.997912 Ca\n0.497912 0.497912 0.497912 Ca\n0.146448 0.146448 0.146448 Ti\n0.646448 0.646448 0.646448 Ti\n0.353574 0.353574 0.353574 Mn\n0.853574 0.853574 0.853574 Mn\n0.039721 0.460587 0.751134 P\n0.460587 0.751134 0.039721 P\n0.751134 0.039721 0.460587 P\n0.251134 0.960587 0.539721 P\n0.539721 0.251134 0.960587 P\n0.960587 0.539721 0.251134 P\n0.120559 0.512873 0.292958 O\n0.292958 0.120559 0.512873 O\n0.055774 0.272237 0.922131 O\n0.512873 0.292958 0.120559 O\n0.012873 0.620559 0.792958 O\n0.226479 0.437482 0.583608 O\n0.272237 0.922131 0.055774 O\n0.437482 0.583608 0.226479 O\n0.206093 0.998581 0.371844 O\n0.583608 0.226479 0.437482 O\n0.083608 0.937482 0.726479 O\n0.371844 0.206093 0.998581 O\n0.620559 0.792958 0.012873 O\n0.922131 0.055774 0.272237 O\n0.422131 0.772237 0.555774 O\n0.792958 0.012873 0.620559 O\n0.555774 0.422131 0.772237 O\n0.726479 0.083608 0.937482 O\n0.772237 0.555774 0.422131 O\n0.998581 0.371844 0.206093 O\n0.498581 0.706093 0.871844 O\n0.937482 0.726479 0.083608 O\n0.706093 0.871844 0.498581 O\n0.871844 0.498581 0.706093 O\n",
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{
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"structure_string": "Sn16 N16 O8\n1.0\n8.837305 0.000000 0.000000\n-2.919011 8.346039 0.000000\n-2.962758 -4.159317 7.229277\nSn N O\n16 16 8\ndirect\n0.033494 0.784298 0.752269 Sn\n0.494671 0.003855 0.996154 Sn\n0.209577 0.239726 0.973655 Sn\n0.286735 0.751627 0.535497 Sn\n0.243978 0.469622 0.709737 Sn\n0.251795 0.972128 0.226140 Sn\n0.986885 0.001205 0.494729 Sn\n0.995427 0.495817 0.008580 Sn\n0.494649 0.488458 0.488198 Sn\n0.541776 0.280408 0.749802 Sn\n0.464019 0.711439 0.246853 Sn\n0.735431 0.524527 0.274664 Sn\n0.756498 0.042778 0.781425 Sn\n0.728169 0.264940 0.474882 Sn\n0.781160 0.749222 0.044359 Sn\n0.973387 0.223184 0.257533 Sn\n0.262520 0.729382 0.771728 N\n0.236086 0.735434 0.270125 N\n0.962647 0.997144 0.725923 N\n0.239729 0.470328 0.460743 N\n0.775424 0.548580 0.543168 N\n0.496653 0.033320 0.760403 N\n0.722389 0.771461 0.269706 N\n0.001139 0.265082 0.045277 N\n0.037165 0.000409 0.266484 N\n0.462138 0.228058 0.466710 N\n0.451411 0.453376 0.220253 N\n0.783385 0.275065 0.731954 N\n0.969347 0.240953 0.510306 N\n0.265558 0.035339 0.013111 N\n0.729547 0.263763 0.224634 N\n0.761658 0.495877 0.036866 N\n0.232050 0.503940 0.955077 O\n0.043305 0.771202 0.487262 O\n0.716803 0.938390 0.981385 O\n0.537994 0.549399 0.776883 O\n0.556220 0.775170 0.542383 O\n0.984453 0.718000 0.950265 O\n0.284266 0.239861 0.742834 O\n0.510463 0.957234 0.232044 O\n",
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"formula_full": "Sn16 N16 O8",
"formula_reduced": "Sn2N2O",
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"spacegroup": 1
},
{
"id": "mp-997024",
"created_at": "2022-09-04T14:41:33.549276Z",
"structure_string": "Cs2 Au2 O4\n1.0\n2.673005 -6.316055 0.000000\n2.673005 6.316055 0.000000\n0.000000 0.000000 6.161460\nCs Au O\n2 2 4\ndirect\n0.308570 0.691430 0.250000 Cs\n0.691430 0.308570 0.750000 Cs\n0.997880 0.002120 0.750000 Au\n0.002120 0.997880 0.250000 Au\n0.106180 0.893820 0.996010 O\n0.893820 0.106180 0.496010 O\n0.106180 0.893820 0.503990 O\n0.893820 0.106180 0.003990 O\n",
"nsites": 8,
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],
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"density": 5.776614091994404,
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"formula_full": "Cs2 Au2 O4",
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{
"id": "mp-867330",
"created_at": "2022-09-04T14:41:33.551771Z",
"structure_string": "Al2 Fe1 Ni1\n1.0\n0.000000 2.872180 2.872180\n2.872180 0.000000 2.872180\n2.872180 2.872180 0.000000\nAl Fe Ni\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n",
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],
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"density": 5.904564256177336,
"density_atomic": 0.08441022044512435,
"volume": 47.387626509048474,
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"formula_full": "Al2 Fe1 Ni1",
"formula_reduced": "Al2FeNi",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:24.520000Z",
"spacegroup": 225
},
{
"id": "mp-10927",
"created_at": "2022-09-04T14:41:33.559847Z",
"structure_string": "Sr2 C4 S4 N4\n1.0\n3.303761 5.157222 0.000000\n-3.303761 5.157222 0.000000\n0.000000 0.153143 8.236502\nSr C S N\n2 4 4 4\ndirect\n0.905972 0.094028 0.750000 Sr\n0.094028 0.905972 0.250000 Sr\n0.520994 0.240523 0.103635 C\n0.240523 0.520994 0.603635 C\n0.479006 0.759477 0.896365 C\n0.759477 0.479006 0.396365 C\n0.752236 0.649389 0.825646 S\n0.350611 0.247764 0.674354 S\n0.247764 0.350611 0.174354 S\n0.649389 0.752236 0.325646 S\n0.722495 0.156159 0.053170 N\n0.156159 0.722495 0.553170 N\n0.843841 0.277505 0.446830 N\n0.277505 0.843841 0.946830 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-N-S-Sr",
"density": 2.4113132244780635,
"density_atomic": 0.049880498258418844,
"volume": 280.6708130193362,
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"formula_full": "Sr2 C4 S4 N4",
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},
{
"id": "mp-1102201",
"created_at": "2022-09-04T14:41:33.565414Z",
"structure_string": "Pu2 B8 Os2\n1.0\n3.692038 -4.729994 0.000000\n3.692038 4.729994 0.000000\n0.000000 0.000000 3.538451\nPu B Os\n2 8 2\ndirect\n0.300466 0.699534 0.000000 Pu\n0.699534 0.300466 0.000000 Pu\n0.380874 0.063755 0.500000 B\n0.619126 0.936245 0.500000 B\n0.063755 0.380874 0.500000 B\n0.936245 0.619126 0.500000 B\n0.377000 0.377000 0.500000 B\n0.623000 0.623000 0.500000 B\n0.092724 0.907276 0.500000 B\n0.907276 0.092724 0.500000 B\n0.184528 0.184528 0.000000 Os\n0.815472 0.815472 0.000000 Os\n",
"nsites": 12,
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"formula_full": "Pu2 B8 Os2",
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"energy": -110.38108963,
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{
"id": "mp-1030572",
"created_at": "2022-09-04T14:41:33.595945Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671544 -2.895200 0.000000\n1.671544 2.895200 0.000000\n0.000000 0.000000 38.753183\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333333 0.666667 0.420409 Te\n0.333333 0.666667 0.518873 Te\n0.000000 0.000000 0.093937 Mo\n0.000000 0.000000 0.469616 W\n0.333333 0.666667 0.281788 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.700809 Se\n0.333333 0.666667 0.050885 Se\n0.333333 0.666667 0.136994 Se\n0.000000 0.000000 0.614274 Se\n0.000000 0.000000 0.321086 S\n0.000000 0.000000 0.242510 S\n",
"nsites": 12,
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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"spacegroup": 156
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{
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"created_at": "2022-09-04T14:41:33.592579Z",
"structure_string": "Na1 Cd2 In1\n1.0\n0.000000 3.683132 3.683132\n3.683132 0.000000 3.683132\n3.683132 3.683132 0.000000\nNa Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-1202318",
"created_at": "2022-09-04T14:41:33.601112Z",
"structure_string": "Dy6 Si24 Ru8\n1.0\n4.068254 -9.258475 0.000000\n4.068254 9.258475 0.000000\n0.000000 0.000000 8.137102\nDy Si Ru\n6 24 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.503657 0.003657 0.750000 Dy\n0.996343 0.496343 0.250000 Dy\n0.496343 0.996343 0.250000 Dy\n0.003657 0.503657 0.750000 Dy\n0.795281 0.204719 0.500000 Si\n0.295281 0.704719 0.000000 Si\n0.204719 0.795281 0.500000 Si\n0.704719 0.295281 0.000000 Si\n0.333241 0.333241 0.833312 Si\n0.666759 0.666759 0.166688 Si\n0.166759 0.166759 0.333312 Si\n0.833241 0.833241 0.666688 Si\n0.123319 0.888958 0.728617 Si\n0.111042 0.876681 0.271383 Si\n0.611042 0.376681 0.228617 Si\n0.623319 0.388958 0.771383 Si\n0.876681 0.111042 0.271383 Si\n0.888958 0.123319 0.728617 Si\n0.388958 0.623319 0.771383 Si\n0.376681 0.611042 0.228617 Si\n0.346392 0.112129 0.507036 Si\n0.887871 0.653608 0.492964 Si\n0.387871 0.153608 0.007036 Si\n0.846392 0.612129 0.992964 Si\n0.653608 0.887871 0.492964 Si\n0.112129 0.346392 0.507036 Si\n0.612129 0.846392 0.992964 Si\n0.153608 0.387871 0.007036 Si\n0.669271 0.330729 0.500000 Ru\n0.169271 0.830729 0.000000 Ru\n0.330729 0.669271 0.500000 Ru\n0.830729 0.169271 0.000000 Ru\n0.127437 0.127437 0.627336 Ru\n0.872563 0.872563 0.372664 Ru\n0.372563 0.372563 0.127336 Ru\n0.627437 0.627437 0.872664 Ru\n",
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{
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{
"id": "mp-1224879",
"created_at": "2022-09-04T14:41:33.610524Z",
"structure_string": "Ga4 S6\n1.0\n1.938278 -3.357195 0.000000\n1.938278 3.357195 0.000000\n0.000000 0.000000 19.118351\nGa S\n4 6\ndirect\n0.000000 0.000000 0.172661 Ga\n0.000000 0.000000 0.493447 Ga\n0.000000 0.000000 0.820243 Ga\n0.333333 0.666667 0.002211 Ga\n0.000000 0.000000 0.042445 S\n0.000000 0.000000 0.376646 S\n0.000000 0.000000 0.711591 S\n0.333333 0.666667 0.207466 S\n0.333333 0.666667 0.543851 S\n0.333333 0.666667 0.879439 S\n",
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"formula_full": "Ga4 S6",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.70836721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9226348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.812000Z",
"spacegroup": 156
},
{
"id": "mp-1177321",
"created_at": "2022-09-04T14:41:33.613138Z",
"structure_string": "Li4 Nb2 V3 Ni3 O16\n1.0\n5.957804 0.000000 0.000000\n-2.975457 -5.176778 0.000000\n-0.100882 0.036039 -9.746986\nLi Nb V Ni O\n4 2 3 3 16\ndirect\n0.686527 0.342271 0.897681 Li\n0.991635 0.998657 0.990192 Li\n0.992202 0.997678 0.493885 Li\n0.341000 0.668049 0.399790 Li\n0.656613 0.331790 0.500363 Nb\n0.308935 0.655165 0.999212 Nb\n0.817941 0.170697 0.224475 V\n0.818599 0.652876 0.216812 V\n0.641029 0.822766 0.731769 V\n0.339046 0.169529 0.213865 Ni\n0.167173 0.338500 0.709345 Ni\n0.167445 0.829193 0.709238 Ni\n0.818550 0.157127 0.595128 O\n0.965173 0.471572 0.344983 O\n0.688921 0.328703 0.104623 O\n0.985787 0.003448 0.302702 O\n0.975344 0.987757 0.799550 O\n0.822217 0.662775 0.594300 O\n0.527580 0.036703 0.342371 O\n0.527743 0.486207 0.342748 O\n0.658647 0.834252 0.091695 O\n0.329623 0.164185 0.588711 O\n0.510035 0.538123 0.839417 O\n0.508253 0.972930 0.838692 O\n0.373777 0.686464 0.606778 O\n0.165257 0.333199 0.091809 O\n0.055064 0.528092 0.845788 O\n0.159884 0.830988 0.091916 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O-V",
"density": 4.4105486567568795,
"density_atomic": 0.09314122300714982,
"volume": 300.618771109014,
"volume_molar": 6.465601981131085,
"formula_full": "Li4 Nb2 V3 Ni3 O16",
"formula_reduced": "Li4Nb2V3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.22073178,
"energy_per_atom": -7.757883277857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.50573178,
"band_gap": 1.0597,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0002316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.547000Z",
"spacegroup": 1
}
]
}