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{
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{
"id": "mp-1183898",
"created_at": "2022-09-04T14:39:42.116668Z",
"structure_string": "Eu2 Cu1 Ir1\n1.0\n0.000000 3.538470 3.538470\n3.538470 0.000000 3.538470\n3.538470 3.538470 0.000000\nEu Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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],
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"density": 10.488680864091274,
"density_atomic": 0.04514227498537895,
"volume": 88.60873762555283,
"volume_molar": 13.340357263674683,
"formula_full": "Eu2 Cu1 Ir1",
"formula_reduced": "Eu2CuIr",
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"energy": -34.39936609,
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"updated_at": "2021-11-28T01:34:24.386000Z",
"spacegroup": 225
},
{
"id": "mp-1245711",
"created_at": "2022-09-04T14:39:42.129219Z",
"structure_string": "Cr16 C4 N16\n1.0\n9.382255 0.000000 0.000000\n0.000000 2.717946 0.000000\n0.000000 0.000000 12.350927\nCr C N\n16 4 16\ndirect\n0.080454 0.250000 0.179376 Cr\n0.580454 0.250000 0.320624 Cr\n0.919546 0.750000 0.820624 Cr\n0.419546 0.750000 0.679376 Cr\n0.813965 0.250000 0.072417 Cr\n0.313965 0.250000 0.427583 Cr\n0.186035 0.750000 0.927583 Cr\n0.686035 0.750000 0.572417 Cr\n0.404423 0.250000 0.863007 Cr\n0.904423 0.250000 0.636993 Cr\n0.595577 0.750000 0.136993 Cr\n0.095577 0.750000 0.363007 Cr\n0.129553 0.250000 0.731262 Cr\n0.629553 0.250000 0.768738 Cr\n0.870447 0.750000 0.268738 Cr\n0.370447 0.750000 0.231262 Cr\n0.340746 0.250000 0.022217 C\n0.840746 0.250000 0.477783 C\n0.659254 0.750000 0.977783 C\n0.159254 0.750000 0.522217 C\n0.725636 0.250000 0.216395 N\n0.225636 0.250000 0.283605 N\n0.274364 0.750000 0.783605 N\n0.774364 0.750000 0.716395 N\n0.046536 0.250000 0.871949 N\n0.546536 0.250000 0.628051 N\n0.953464 0.750000 0.128051 N\n0.453464 0.750000 0.371949 N\n0.197206 0.250000 0.043043 N\n0.697206 0.250000 0.456957 N\n0.802794 0.750000 0.956957 N\n0.302794 0.750000 0.543043 N\n0.432908 0.250000 0.111319 N\n0.932908 0.250000 0.388681 N\n0.567092 0.750000 0.888681 N\n0.067092 0.750000 0.611319 N\n",
"nsites": 36,
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"elements": [
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"C",
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],
"chemical_system": "C-Cr-N",
"density": 5.821099444386312,
"density_atomic": 0.11430227898492815,
"volume": 314.95435016433004,
"volume_molar": 5.2686095268442354,
"formula_full": "Cr16 C4 N16",
"formula_reduced": "Cr4CN4",
"formula_anonymous": "AB4C4",
"energy": -335.63862255000004,
"energy_per_atom": -9.323295070833334,
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"band_gap": 0.0,
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"total_magnetization": 0.1216316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.652000Z",
"spacegroup": 62
},
{
"id": "mp-1245069",
"created_at": "2022-09-04T14:39:42.134436Z",
"structure_string": "Ga50 N50\n1.0\n12.381196 0.714554 0.119887\n0.702295 11.082496 -0.168241\n0.102247 -0.137489 12.274337\nGa N\n50 50\ndirect\n0.713223 0.690762 0.588805 Ga\n0.259631 0.341974 0.301859 Ga\n0.833110 0.390536 0.846199 Ga\n0.846838 0.562331 0.388402 Ga\n0.512766 0.319423 0.157972 Ga\n0.445864 0.693179 0.591257 Ga\n0.704191 0.941905 0.848891 Ga\n0.205609 0.625575 0.547983 Ga\n0.782561 0.386974 0.138906 Ga\n0.924506 0.554586 0.942318 Ga\n0.888463 0.844834 0.889877 Ga\n0.071566 0.902815 0.048897 Ga\n0.562370 0.534898 0.778295 Ga\n0.617895 0.333753 0.939555 Ga\n0.062410 0.246760 0.601531 Ga\n0.446313 0.699093 0.036790 Ga\n0.792656 0.063041 0.321055 Ga\n0.666416 0.558908 0.008804 Ga\n0.928242 0.557276 0.172400 Ga\n0.979922 0.139753 0.868202 Ga\n0.003488 0.006746 0.232706 Ga\n0.335381 0.498077 0.085779 Ga\n0.972650 0.287745 0.298638 Ga\n0.438906 0.628592 0.242711 Ga\n0.292392 0.625930 0.798406 Ga\n0.391186 0.113235 0.318329 Ga\n0.179264 0.129138 0.186845 Ga\n0.252855 0.580136 0.341362 Ga\n0.906958 0.693451 0.678961 Ga\n0.705485 0.155625 0.833091 Ga\n0.148891 0.413021 0.022275 Ga\n0.592511 0.700333 0.355384 Ga\n0.270258 0.791716 0.959185 Ga\n0.098814 0.592049 0.781483 Ga\n0.561619 0.938142 0.302316 Ga\n0.149953 0.116048 0.985608 Ga\n0.681834 0.902571 0.501656 Ga\n0.645163 0.836169 0.090632 Ga\n0.374341 0.779080 0.413879 Ga\n0.032111 0.757060 0.318415 Ga\n0.823149 0.047130 0.058034 Ga\n0.816485 0.806749 0.184982 Ga\n0.201580 0.174501 0.453113 Ga\n0.074863 0.370441 0.827584 Ga\n0.385053 0.875517 0.194009 Ga\n0.139462 0.673911 0.096743 Ga\n0.004923 0.062430 0.469593 Ga\n0.216330 0.944337 0.388121 Ga\n0.005635 0.480663 0.527986 Ga\n0.598958 0.778816 0.823833 Ga\n0.522114 0.423171 0.413159 N\n0.860296 0.414225 0.665226 N\n0.725179 0.210269 0.568371 N\n0.050908 0.226190 0.752487 N\n0.056031 0.614344 0.623969 N\n0.953082 0.684206 0.836028 N\n0.036773 0.551938 0.056775 N\n0.578161 0.673293 0.688943 N\n0.416767 0.011438 0.594446 N\n0.441903 0.527750 0.964946 N\n0.874620 0.431832 0.266365 N\n0.593125 0.721685 0.981053 N\n0.298382 0.215428 0.724048 N\n0.678352 0.994006 0.017223 N\n0.416790 0.025191 0.839835 N\n0.307094 0.306477 0.761022 N\n0.592562 0.081598 0.061407 N\n0.909157 0.900566 0.659321 N\n0.128921 0.247735 0.309956 N\n0.813485 0.539180 0.060609 N\n0.339641 0.203927 0.979936 N\n0.416563 0.244905 0.997281 N\n0.534852 0.368774 0.662989 N\n0.897773 0.694355 0.279583 N\n0.207575 0.913522 0.700690 N\n0.143675 0.653740 0.252230 N\n0.705257 0.626657 0.441975 N\n0.674703 0.007667 0.385740 N\n0.121609 0.951645 0.687270 N\n0.950838 0.196918 0.155176 N\n0.877627 0.961777 0.590152 N\n0.947786 0.981300 0.958198 N\n0.498054 0.044165 0.602627 N\n0.917036 0.141828 0.354489 N\n0.282333 0.005612 0.249608 N\n0.057674 0.914678 0.370489 N\n0.423025 0.538450 0.856892 N\n0.864785 0.215825 0.105796 N\n0.795449 0.475002 0.618775 N\n0.833650 0.221566 0.864094 N\n0.855431 0.969762 0.197808 N\n0.561167 0.352152 0.353679 N\n0.740190 0.267611 0.497809 N\n0.197970 0.946839 0.970539 N\n0.632861 0.404190 0.089316 N\n0.322230 0.630224 0.645851 N\n0.437228 0.925078 0.849710 N\n0.622802 0.157958 0.125702 N\n0.480656 0.319943 0.610342 N\n0.678558 0.469508 0.864851 N\n",
"nsites": 100,
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"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.143879506337119,
"density_atomic": 0.059608539594111436,
"volume": 1677.6119777623057,
"volume_molar": 10.102815470746597,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.8652866,
"energy_per_atom": -5.658652866,
"energy_above_hull": null,
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"energy_uncorrected": -547.8152866,
"band_gap": 0.0767000000000002,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.598000Z",
"spacegroup": 1
},
{
"id": "mp-1198719",
"created_at": "2022-09-04T14:39:42.143018Z",
"structure_string": "K6 Al10 P16 H84 O100\n1.0\n-4.385923 -7.596642 0.000000\n-8.771846 0.000000 0.000000\n-4.385923 -2.532214 -32.012200\nK Al P H O\n6 10 16 84 100\ndirect\n0.750000 0.172439 0.750000 K\n0.327561 0.750000 0.750000 K\n0.172439 0.327561 0.750000 K\n0.672439 0.250000 0.250000 K\n0.827561 0.672439 0.250000 K\n0.250000 0.827561 0.250000 K\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.048877 0.048877 0.853368 Al\n0.548877 0.548877 0.353368 Al\n0.951123 0.951123 0.146632 Al\n0.451123 0.451123 0.646632 Al\n0.702702 0.702702 0.891895 Al\n0.202702 0.202702 0.391895 Al\n0.297298 0.297298 0.108105 Al\n0.797298 0.797298 0.608105 Al\n0.775351 0.443739 0.819324 P\n0.961585 0.775351 0.819324 P\n0.443739 0.961585 0.819324 P\n0.943739 0.275351 0.319324 P\n0.461585 0.943739 0.319324 P\n0.275351 0.461585 0.319324 P\n0.224649 0.556261 0.180676 P\n0.038415 0.224649 0.180676 P\n0.556261 0.038415 0.180676 P\n0.056261 0.724649 0.680676 P\n0.538415 0.056261 0.680676 P\n0.724649 0.538415 0.680676 P\n0.364784 0.364784 0.905647 P\n0.864784 0.864784 0.405647 P\n0.635216 0.635216 0.094353 P\n0.135216 0.135216 0.594353 P\n0.435557 0.214185 0.831668 H\n0.518590 0.435557 0.831668 H\n0.214185 0.518590 0.831668 H\n0.714185 0.935557 0.331668 H\n0.018590 0.714185 0.331668 H\n0.935557 0.018590 0.331668 H\n0.564443 0.785815 0.168332 H\n0.481410 0.564443 0.168332 H\n0.785815 0.481410 0.168332 H\n0.285815 0.064443 0.668332 H\n0.981410 0.285815 0.668332 H\n0.064443 0.981410 0.668332 H\n0.171731 0.190348 0.900412 H\n0.737509 0.171731 0.900412 H\n0.190348 0.737509 0.900412 H\n0.690348 0.671731 0.400412 H\n0.237509 0.690348 0.400412 H\n0.671731 0.237509 0.400412 H\n0.828269 0.809652 0.099588 H\n0.262491 0.828269 0.099588 H\n0.809652 0.262491 0.099588 H\n0.309652 0.328269 0.599588 H\n0.762491 0.309652 0.599588 H\n0.328269 0.762491 0.599588 H\n0.972836 0.324251 0.887585 H\n0.815328 0.972836 0.887585 H\n0.324251 0.815328 0.887585 H\n0.824251 0.472836 0.387585 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O\n0.627154 0.891216 0.927740 O\n0.553890 0.627154 0.927740 O\n0.891216 0.553890 0.927740 O\n0.391216 0.127154 0.427740 O\n0.053890 0.391216 0.427740 O\n0.127154 0.053890 0.427740 O\n0.372846 0.108784 0.072260 O\n0.446110 0.372846 0.072260 O\n0.108784 0.446110 0.072260 O\n0.608784 0.872846 0.572260 O\n0.946110 0.608784 0.572260 O\n0.872846 0.946110 0.572260 O\n0.239713 0.122439 0.000451 O\n0.637397 0.239713 0.000451 O\n0.122439 0.637397 0.000451 O\n0.622439 0.739713 0.500451 O\n0.137397 0.622439 0.500451 O\n0.739713 0.137397 0.500451 O\n0.760287 0.877561 0.999549 O\n0.362603 0.760287 0.999549 O\n0.877561 0.362603 0.999549 O\n0.377561 0.260287 0.499549 O\n0.862603 0.377561 0.499549 O\n0.260287 0.862603 0.499549 O\n",
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"volume": 2133.1833259158657,
"volume_molar": 5.9473751183103225,
"formula_full": "K6 Al10 P16 H84 O100",
"formula_reduced": "K3Al5P8(H21O25)2",
"formula_anonymous": "A3B5C8D42E50",
"energy": -1340.12799513,
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"updated_at": "2021-11-28T01:34:27.398000Z",
"spacegroup": 167
},
{
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