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{
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{
"id": "mp-1446026",
"created_at": "2022-09-04T14:41:35.972739Z",
"structure_string": "Cr2 O4\n1.0\n1.446937 -2.506168 0.000000\n1.446937 2.506168 0.000000\n0.000000 0.000000 10.567491\nCr O\n2 4\ndirect\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.333333 0.666667 0.406168 O\n0.666667 0.333333 0.906168 O\n0.333333 0.666667 0.093832 O\n0.666667 0.333333 0.593832 O\n",
"nsites": 6,
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"volume": 76.64109215592742,
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"formula_full": "Cr2 O4",
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{
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"created_at": "2022-09-04T14:41:35.953321Z",
"structure_string": "Pm1 Zr1\n1.0\n1.700550 -2.945439 0.000000\n1.700550 2.945439 0.000000\n0.000000 0.000000 5.568024\nPm Zr\n1 1\ndirect\n0.333333 0.666667 0.500000 Pm\n0.000000 0.000000 0.000000 Zr\n",
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"updated_at": "2021-11-28T01:35:30.061000Z",
"spacegroup": 187
},
{
"id": "mp-529",
"created_at": "2022-09-04T14:41:51.455502Z",
"structure_string": "Sm2 Mg4\n1.0\n0.000000 4.312342 4.312342\n4.312342 0.000000 4.312342\n4.312342 4.312342 0.000000\nSm Mg\n2 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Sm",
"density": 4.11999898146254,
"density_atomic": 0.03740947952856953,
"volume": 160.38715522406062,
"volume_molar": 16.097900414254372,
"formula_full": "Sm2 Mg4",
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"energy": -16.3637002,
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"updated_at": "2021-11-28T01:35:28.091000Z",
"spacegroup": 227
},
{
"id": "mp-760323",
"created_at": "2022-09-04T14:41:36.353812Z",
"structure_string": "Ce5 O9\n1.0\n-4.347452 4.347452 2.789006\n4.347452 -4.347452 2.789006\n4.347452 4.347452 -2.789006\nCe O\n5 9\ndirect\n0.562981 0.885747 0.898842 Ce\n0.335861 0.437019 0.322767 Ce\n0.986905 0.664139 0.101158 Ce\n0.114253 0.013095 0.677233 Ce\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 O\n0.916245 0.315996 0.222125 O\n0.684004 0.906129 0.600249 O\n0.305880 0.083755 0.399751 O\n0.404837 0.767282 0.172124 O\n0.232718 0.404842 0.637555 O\n0.767287 0.595163 0.362445 O\n0.093871 0.694120 0.777875 O\n0.595158 0.232713 0.827876 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"O"
],
"chemical_system": "Ce-O",
"density": 6.651323672933973,
"density_atomic": 0.06639708366507723,
"volume": 210.8526342906768,
"volume_molar": 9.069887452251846,
"formula_full": "Ce5 O9",
"formula_reduced": "Ce5O9",
"formula_anonymous": "A5B9",
"energy": -129.39604799,
"energy_per_atom": -9.242574856428572,
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"updated_at": "2021-11-28T01:35:28.375000Z",
"spacegroup": 82
},
{
"id": "mp-1208454",
"created_at": "2022-09-04T14:41:36.329449Z",
"structure_string": "Tb8 Ir2\n1.0\n-5.450881 -5.450881 0.000000\n-5.450881 0.000000 -5.450881\n0.000000 -5.450881 -5.450881\nTb Ir\n8 2\ndirect\n0.611522 0.611522 0.611522 Tb\n0.165434 0.611522 0.611522 Tb\n0.611522 0.165434 0.611522 Tb\n0.584566 0.138478 0.138478 Tb\n0.138478 0.138478 0.138478 Tb\n0.611522 0.611522 0.165434 Tb\n0.138478 0.584566 0.138478 Tb\n0.138478 0.138478 0.584566 Tb\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Ir"
],
"chemical_system": "Ir-Tb",
"density": 8.488608994245991,
"density_atomic": 0.030872365101208787,
"volume": 323.9142827968323,
"volume_molar": 19.506574051769707,
"formula_full": "Tb8 Ir2",
"formula_reduced": "Tb4Ir",
"formula_anonymous": "AB4",
"energy": -53.69730431,
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"updated_at": "2021-11-28T01:35:26.050000Z",
"spacegroup": 227
},
{
"id": "mp-727322",
"created_at": "2022-09-04T14:41:51.437652Z",
"structure_string": "Sn2 S2\n1.0\n4.105180 0.000000 0.000000\n-0.000540 4.109192 0.000000\n-0.122706 -1.539845 10.932502\nSn S\n2 2\ndirect\n0.742233 0.695805 0.364801 Sn\n0.257767 0.304195 0.635199 Sn\n0.753000 0.787554 0.600422 S\n0.247000 0.212446 0.399578 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 2.715190006199353,
"density_atomic": 0.021689612221029244,
"volume": 184.42007903312282,
"volume_molar": 27.765091872694757,
"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"energy": -18.84361522,
"energy_per_atom": -4.710903805,
"energy_above_hull": null,
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"band_gap": 1.4274,
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"updated_at": "2021-11-28T01:35:27.865000Z",
"spacegroup": 2
},
{
"id": "mp-2305",
"created_at": "2022-09-04T14:41:47.045498Z",
"structure_string": "Mo1 C1\n1.0\n1.462053 -2.532349 0.000000\n1.462053 2.532349 0.000000\n0.000000 0.000000 2.835086\nMo C\n1 1\ndirect\n0.666667 0.333333 0.000000 Mo\n0.000000 0.000000 0.500000 C\n",
"nsites": 2,
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"elements": [
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"C"
],
"chemical_system": "C-Mo",
"density": 8.538697979393088,
"density_atomic": 0.09526800874251456,
"volume": 20.99340614335182,
"volume_molar": 6.32126234135567,
"formula_full": "Mo1 C1",
"formula_reduced": "MoC",
"formula_anonymous": "AB",
"energy": -20.24014809,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:26.051000Z",
"spacegroup": 187
},
{
"id": "mp-30782",
"created_at": "2022-09-04T14:41:36.317023Z",
"structure_string": "Sr6 Mg23\n1.0\n0.000000 7.460411 7.460411\n7.460411 0.000000 7.460411\n7.460411 7.460411 0.000000\nSr Mg\n6 23\ndirect\n0.207176 0.207176 0.792824 Sr\n0.207176 0.792824 0.792824 Sr\n0.792824 0.207176 0.207176 Sr\n0.207176 0.792824 0.207176 Sr\n0.792824 0.207176 0.792824 Sr\n0.792824 0.792824 0.207176 Sr\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.622099 0.133704 0.622099 Mg\n0.377901 0.377901 0.866296 Mg\n0.866296 0.377901 0.377901 Mg\n0.377901 0.377901 0.377901 Mg\n0.133704 0.622099 0.622099 Mg\n0.622099 0.622099 0.622099 Mg\n0.622099 0.622099 0.133704 Mg\n0.377901 0.866296 0.377901 Mg\n0.825424 0.523729 0.825424 Mg\n0.174576 0.174576 0.476271 Mg\n0.476271 0.174576 0.174576 Mg\n0.174576 0.174576 0.174576 Mg\n0.523729 0.825424 0.825424 Mg\n0.825424 0.825424 0.825424 Mg\n0.825424 0.825424 0.523729 Mg\n0.174576 0.476271 0.174576 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.1689747379765696,
"density_atomic": 0.03492044271304002,
"volume": 830.4591164066427,
"volume_molar": 17.245316187675957,
"formula_full": "Sr6 Mg23",
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"formula_anonymous": "A6B23",
"energy": -48.98308784,
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"updated_at": "2021-11-28T01:35:29.776000Z",
"spacegroup": 225
},
{
"id": "mp-1244935",
"created_at": "2022-09-04T14:41:36.281869Z",
"structure_string": "Sn30 O60\n1.0\n11.226301 -0.424126 0.136042\n-0.435761 10.938702 -0.315645\n0.139953 -0.307362 10.728060\nSn O\n30 60\ndirect\n0.761958 0.166555 0.190489 Sn\n0.567792 0.583439 0.956612 Sn\n0.905374 0.831961 0.673214 Sn\n0.555740 0.837286 0.714003 Sn\n0.013065 0.655390 0.944557 Sn\n0.796716 0.523336 0.763274 Sn\n0.477045 0.334379 0.790402 Sn\n0.448747 0.177299 0.092762 Sn\n0.074811 0.600216 0.499818 Sn\n0.407392 0.907846 0.233174 Sn\n0.904995 0.407953 0.081244 Sn\n0.210493 0.690498 0.249361 Sn\n0.304377 0.752235 0.929407 Sn\n0.616417 0.862979 0.045741 Sn\n0.551442 0.573497 0.583304 Sn\n0.253510 0.425813 0.976654 Sn\n0.045484 0.942789 0.998322 Sn\n0.125864 0.301580 0.543952 Sn\n0.907260 0.672216 0.242592 Sn\n0.654521 0.794235 0.419675 Sn\n0.018347 0.157973 0.291003 Sn\n0.291031 0.413796 0.278245 Sn\n0.986922 0.138713 0.820628 Sn\n0.617775 0.470622 0.259011 Sn\n0.265228 0.127037 0.731088 Sn\n0.247924 0.015697 0.454187 Sn\n0.813888 0.095333 0.529669 Sn\n0.522138 0.234686 0.457231 Sn\n0.696573 0.118601 0.896556 Sn\n0.824021 0.391844 0.495227 Sn\n0.025833 0.320862 0.875101 O\n0.131266 0.807908 0.899546 O\n0.470107 0.410510 0.616144 O\n0.541773 0.468524 0.098735 O\n0.912853 0.292549 0.227332 O\n0.601052 0.608031 0.389946 O\n0.227739 0.566891 0.385810 O\n0.069793 0.346471 0.002758 O\n0.504419 0.746831 0.545348 O\n0.453002 0.395397 0.343290 O\n0.291262 0.293734 0.837494 O\n0.798232 0.251250 0.018309 O\n0.551322 0.215796 0.929429 O\n0.048982 0.747664 0.607379 O\n0.252538 0.965969 0.627274 O\n0.887045 0.509404 0.928975 O\n0.384338 0.828206 0.785735 O\n0.151174 0.303887 0.345735 O\n0.058696 0.724816 0.340578 O\n0.145056 0.474785 0.602553 O\n0.297922 0.309211 0.112897 O\n0.300421 0.828031 0.364161 O\n0.932663 0.985544 0.578619 O\n0.906136 0.422042 0.661924 O\n0.789509 0.524365 0.182287 O\n0.646164 0.442507 0.844793 O\n0.836923 0.079590 0.329867 O\n0.261604 0.816342 0.117041 O\n0.928878 0.525838 0.407794 O\n0.720500 0.525312 0.589570 O\n0.414346 0.488283 0.891107 O\n0.647986 0.982806 0.489287 O\n0.021929 0.569201 0.126662 O\n0.590265 0.197602 0.214394 O\n0.446252 0.164626 0.708633 O\n0.697392 0.356406 0.361752 O\n0.700705 0.709916 0.016011 O\n0.630751 0.935436 0.862983 O\n0.470837 0.976412 0.071816 O\n0.581358 0.657492 0.765028 O\n0.146510 0.075783 0.890918 O\n0.731609 0.022595 0.059013 O\n0.815890 0.145701 0.756575 O\n0.000690 0.080871 0.112729 O\n0.956311 0.241935 0.476933 O\n0.733638 0.797850 0.610119 O\n0.188504 0.587906 0.914104 O\n0.889310 0.693134 0.799477 O\n0.106497 0.024209 0.351503 O\n0.716214 0.238172 0.553284 O\n0.931945 0.952789 0.846264 O\n0.094164 0.177217 0.676786 O\n0.279260 0.545762 0.147617 O\n0.463582 0.726197 0.014378 O\n0.273174 0.201793 0.535289 O\n0.812152 0.791837 0.333707 O\n0.382606 0.065334 0.331620 O\n0.959803 0.787307 0.078940 O\n0.578616 0.997019 0.608946 O\n0.572897 0.846100 0.251698 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.712888539944425,
"density_atomic": 0.06848402803079602,
"volume": 1314.1750359591676,
"volume_molar": 8.793496722026855,
"formula_full": "Sn30 O60",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -545.24558169,
"energy_per_atom": -6.058284241,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:30.574000Z",
"spacegroup": 1
},
{
"id": "mp-1074003",
"created_at": "2022-09-04T14:41:57.212153Z",
"structure_string": "Mg18 Si10\n1.0\n7.238306 0.000000 0.000000\n3.588551 6.292593 0.000000\n0.161687 0.042003 12.112620\nMg Si\n18 10\ndirect\n0.342160 0.153596 0.675775 Mg\n0.775030 0.836372 0.516937 Mg\n0.145162 0.689179 0.672868 Mg\n0.030561 0.091583 0.517423 Mg\n0.454206 0.770007 0.804347 Mg\n0.515416 0.345644 0.515824 Mg\n0.823504 0.784451 0.178944 Mg\n0.430367 0.016498 0.008049 Mg\n0.038212 0.129634 0.177234 Mg\n0.717840 0.511532 0.004800 Mg\n0.479130 0.348364 0.177019 Mg\n0.194574 0.740373 0.004243 Mg\n0.718660 0.509709 0.354456 Mg\n0.498549 0.344817 0.854538 Mg\n0.416400 0.030877 0.353525 Mg\n0.018142 0.125269 0.850273 Mg\n0.195395 0.728958 0.354263 Mg\n0.812530 0.463229 0.671695 Mg\n0.780481 0.078865 0.015910 Si\n0.778128 0.091197 0.346584 Si\n0.443754 0.756431 0.544048 Si\n0.775824 0.867227 0.848225 Si\n0.444779 0.754885 0.181599 Si\n0.766242 0.083420 0.686046 Si\n0.118706 0.418835 0.043258 Si\n0.068356 0.480003 0.843338 Si\n0.106753 0.426983 0.503001 Si\n0.111700 0.421634 0.295482 Si\n",
"nsites": 28,
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"elements": [
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"density": 2.162108560122367,
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"volume": 551.7021475227251,
"volume_molar": 11.865814249914772,
"formula_full": "Mg18 Si10",
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"energy": -83.44620258,
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"spacegroup": 1
},
{
"id": "mp-1094709",
"created_at": "2022-09-04T14:41:57.333619Z",
"structure_string": "Mg3 Sb1\n1.0\n1.668535 -2.889987 0.000000\n1.668535 2.889987 0.000000\n0.000000 0.000000 10.073742\nMg Sb\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.755079 Mg\n0.666667 0.333333 0.244921 Mg\n0.000000 0.000000 0.500000 Sb\n",
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"volume": 97.15206358589779,
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"formula_full": "Mg3 Sb1",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.87150383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0152966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.057000Z",
"spacegroup": 187
},
{
"id": "mp-1311",
"created_at": "2022-09-04T14:41:36.257235Z",
"structure_string": "Cr10 S12\n1.0\n2.972426 -5.148392 0.000000\n2.972426 5.148392 0.000000\n0.000000 0.000000 11.460755\nCr S\n10 12\ndirect\n0.666667 0.333333 0.495726 Cr\n0.666667 0.333333 0.004274 Cr\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.504274 Cr\n0.333333 0.666667 0.995726 Cr\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.339302 0.007249 0.876340 S\n0.007249 0.667947 0.123660 S\n0.667947 0.007249 0.623660 S\n0.339302 0.332053 0.623660 S\n0.332053 0.992751 0.376340 S\n0.992751 0.332053 0.876340 S\n0.332053 0.339302 0.123660 S\n0.007249 0.339302 0.376340 S\n0.660698 0.667947 0.376340 S\n0.660698 0.992751 0.123660 S\n0.992751 0.660698 0.623660 S\n0.667947 0.660698 0.876340 S\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 4.282994203017067,
"density_atomic": 0.06271866395160793,
"volume": 350.7727782111976,
"volume_molar": 9.60183202347315,
"formula_full": "Cr10 S12",
"formula_reduced": "Cr5S6",
"formula_anonymous": "A5B6",
"energy": -165.28784101,
"energy_per_atom": -7.513083682272727,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -159.25184101,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 30.5320315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.978000Z",
"spacegroup": 163
}
]
}