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{
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{
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{
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{
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"structure_string": "Nb6 Sn1 Te8\n1.0\n5.367085 -9.296064 0.000000\n5.367085 9.296064 0.000000\n0.000000 0.000000 3.671390\nNb Sn Te\n6 1 8\ndirect\n0.386378 0.897027 0.749699 Nb\n0.102973 0.489351 0.749699 Nb\n0.510649 0.613622 0.749699 Nb\n0.613622 0.102973 0.250301 Nb\n0.897027 0.510649 0.250301 Nb\n0.489351 0.386378 0.250301 Nb\n0.000000 0.000000 0.500000 Sn\n0.061083 0.729724 0.750979 Te\n0.270276 0.331358 0.750979 Te\n0.668642 0.938917 0.750979 Te\n0.938917 0.270276 0.249021 Te\n0.729724 0.668642 0.249021 Te\n0.331358 0.061083 0.249021 Te\n0.666667 0.333333 0.749559 Te\n0.333333 0.666667 0.250441 Te\n",
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{
"id": "mp-776294",
"created_at": "2022-09-04T14:39:38.181639Z",
"structure_string": "Na4 Ni4 P4 O16\n1.0\n0.000009 -0.000001 4.977243\n10.247724 0.000010 0.000017\n0.000006 6.186486 -0.000001\nNa Ni P O\n4 4 4 16\ndirect\n0.999988 0.999999 0.000000 Na\n0.999988 0.999999 0.500000 Na\n0.500016 0.500000 0.000004 Na\n0.500017 0.500000 0.499996 Na\n0.990546 0.280516 0.250007 Ni\n0.509470 0.780524 0.250005 Ni\n0.490455 0.219496 0.749994 Ni\n0.009520 0.719488 0.749994 Ni\n0.437615 0.107496 0.249999 P\n0.937607 0.392503 0.750002 P\n0.062396 0.607494 0.249999 P\n0.562383 0.892505 0.750001 P\n0.657141 0.037159 0.749998 O\n0.157190 0.462844 0.250001 O\n0.842835 0.537154 0.749999 O\n0.342822 0.962848 0.250001 O\n0.746188 0.115851 0.250002 O\n0.246187 0.384152 0.749998 O\n0.753822 0.615851 0.250001 O\n0.253807 0.884144 0.749998 O\n0.300863 0.177938 0.052149 O\n0.300862 0.177939 0.447846 O\n0.800875 0.322056 0.552150 O\n0.800877 0.322056 0.947855 O\n0.199138 0.677938 0.052147 O\n0.199140 0.677937 0.447850 O\n0.699126 0.822058 0.552153 O\n0.699124 0.822059 0.947851 O\n",
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"formula_full": "Na4 Ni4 P4 O16",
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{
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"created_at": "2022-09-04T14:39:13.610089Z",
"structure_string": "Nb10 Si6\n1.0\n3.791669 -6.567364 0.000000\n3.791669 6.567364 0.000000\n0.000000 0.000000 5.306424\nNb Si\n10 6\ndirect\n0.749190 0.749190 0.250000 Nb\n0.000000 0.250810 0.250000 Nb\n0.749190 0.000000 0.750000 Nb\n0.333333 0.666667 0.000000 Nb\n0.250810 0.000000 0.250000 Nb\n0.666667 0.333333 0.000000 Nb\n0.000000 0.749190 0.750000 Nb\n0.333333 0.666667 0.500000 Nb\n0.250810 0.250810 0.750000 Nb\n0.666667 0.333333 0.500000 Nb\n0.607431 0.607431 0.750000 Si\n0.392569 0.000000 0.750000 Si\n0.607431 0.000000 0.250000 Si\n0.000000 0.392569 0.750000 Si\n0.392569 0.392569 0.250000 Si\n0.000000 0.607431 0.250000 Si\n",
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"formula_full": "Nb10 Si6",
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{
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{
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{
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{
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"structure_string": "Al4 Si4 C2 N2 O20\n1.0\n-5.238658 0.000000 0.000000\n-2.619329 -4.536853 0.000000\n-2.596669 0.000000 20.954874\nAl Si C N O\n4 4 2 2 20\ndirect\n0.894007 0.257250 0.663192 Al\n0.151257 0.742750 0.163192 Al\n0.253330 0.616567 0.663250 Al\n0.869898 0.383433 0.163250 Al\n0.650632 0.581845 0.531303 Si\n0.232477 0.418155 0.031303 Si\n0.991814 0.924630 0.531332 Si\n0.916443 0.075370 0.031332 Si\n0.620294 0.800157 0.852197 C\n0.420451 0.199843 0.352197 C\n0.818500 0.593283 0.879628 N\n0.411783 0.406717 0.379628 N\n0.862779 0.253712 0.501465 O\n0.116492 0.746288 0.001465 O\n0.335262 0.728754 0.502081 O\n0.064016 0.271246 0.002081 O\n0.803618 0.781082 0.510727 O\n0.584699 0.218918 0.010727 O\n0.602554 0.551689 0.609711 O\n0.154243 0.448311 0.109711 O\n0.983857 0.935109 0.609630 O\n0.918966 0.064891 0.109630 O\n0.206711 0.321342 0.628424 O\n0.528053 0.678658 0.128424 O\n0.541673 0.328763 0.713111 O\n0.870436 0.671237 0.213111 O\n0.931134 0.557931 0.707575 O\n0.489066 0.442069 0.207575 O\n0.149462 0.944042 0.713575 O\n0.093504 0.055958 0.213575 O\n0.430684 0.999219 0.825799 O\n0.429903 0.000781 0.325799 O\n",
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{
"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,
"nelements": 3,
"elements": [
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"C",
"N"
],
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.86262255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1216316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.652000Z",
"spacegroup": 62
},
{
"id": "mp-1079135",
"created_at": "2022-09-04T14:39:41.583415Z",
"structure_string": "Nd4 Cd2 Ge4\n1.0\n7.512020 0.000000 0.000000\n0.000000 7.512020 0.000000\n0.000000 0.000000 4.359386\nNd Cd Ge\n4 2 4\ndirect\n0.679457 0.179457 0.500000 Nd\n0.320543 0.820543 0.500000 Nd\n0.179457 0.320543 0.500000 Nd\n0.820543 0.679457 0.500000 Nd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.120037 0.620037 0.000000 Ge\n0.879963 0.379963 0.000000 Ge\n0.620037 0.879963 0.000000 Ge\n0.379963 0.120037 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Ge"
],
"chemical_system": "Cd-Ge-Nd",
"density": 7.37347333936439,
"density_atomic": 0.040650061203007015,
"volume": 246.002089641633,
"volume_molar": 14.814592110760518,
"formula_full": "Nd4 Cd2 Ge4",
"formula_reduced": "Nd2CdGe2",
"formula_anonymous": "AB2C2",
"energy": -46.68619833999999,
"energy_per_atom": -4.668619833999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.68619833999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.651000Z",
"spacegroup": 127
}
]
}