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{
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{
"id": "mp-771243",
"created_at": "2022-09-04T14:41:03.094897Z",
"structure_string": "Ti3 Ni3 Te2 O16\n1.0\n2.954573 5.194575 0.000000\n-2.954573 5.194575 0.000000\n0.000000 0.210294 9.231899\nTi Ni Te O\n3 3 2 16\ndirect\n0.337604 0.835353 0.790802 Ti\n0.835353 0.337604 0.790802 Ti\n0.157862 0.157862 0.283142 Ti\n0.828251 0.828251 0.794335 Ni\n0.164661 0.658101 0.291808 Ni\n0.658101 0.164661 0.291808 Ni\n0.673496 0.673496 0.511869 Te\n0.338157 0.338157 0.016902 Te\n0.356408 0.836811 0.398600 O\n0.525735 0.525735 0.653762 O\n0.649915 0.649915 0.898795 O\n0.005762 0.005762 0.703605 O\n0.993658 0.993658 0.199304 O\n0.836811 0.356408 0.398600 O\n0.510911 0.958153 0.651706 O\n0.958153 0.510911 0.651706 O\n0.181732 0.181732 0.894339 O\n0.836776 0.836776 0.407563 O\n0.038907 0.466744 0.151150 O\n0.466744 0.038907 0.151150 O\n0.333839 0.333839 0.386476 O\n0.180581 0.653347 0.902427 O\n0.477310 0.477310 0.161159 O\n0.653347 0.180581 0.902427 O\n",
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{
"id": "mp-1192764",
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"structure_string": "Cu6 C4 O16\n1.0\n5.625836 0.000000 0.000000\n0.000000 5.083929 0.000000\n0.000000 0.895985 10.567651\nCu C O\n6 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.004373 0.759935 0.583115 Cu\n0.504373 0.240065 0.916885 Cu\n0.995627 0.240065 0.416885 Cu\n0.495627 0.759935 0.083115 Cu\n0.808292 0.675511 0.820555 C\n0.308292 0.324489 0.679445 C\n0.191708 0.324489 0.179445 C\n0.691708 0.675511 0.320555 C\n0.315869 0.940136 0.953530 O\n0.815869 0.059864 0.546470 O\n0.684131 0.059864 0.046470 O\n0.184131 0.940136 0.453530 O\n0.907483 0.901310 0.835856 O\n0.407483 0.098690 0.664144 O\n0.092517 0.098690 0.164144 O\n0.592517 0.901310 0.335856 O\n0.720402 0.535019 0.917416 O\n0.220402 0.464981 0.582584 O\n0.279598 0.464981 0.082584 O\n0.779598 0.535019 0.417416 O\n0.798977 0.593502 0.709095 O\n0.298977 0.406498 0.790905 O\n0.201023 0.406498 0.290905 O\n0.701023 0.593502 0.209095 O\n",
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"volume": 302.2490932735322,
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"formula_full": "Cu6 C4 O16",
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"updated_at": "2021-11-28T01:35:13.994000Z",
"spacegroup": 14
},
{
"id": "mp-1073523",
"created_at": "2022-09-04T14:41:03.111556Z",
"structure_string": "Mg4 Si8\n1.0\n3.794989 0.000000 0.000000\n0.000000 6.056730 0.000000\n0.000000 2.264488 10.181973\nMg Si\n4 8\ndirect\n0.500000 0.927190 0.095844 Mg\n0.000000 0.669890 0.878212 Mg\n0.000000 0.941244 0.581914 Mg\n0.500000 0.355938 0.423526 Mg\n0.000000 0.121218 0.843233 Si\n0.500000 0.478660 0.087404 Si\n0.500000 0.822353 0.398160 Si\n0.500000 0.592827 0.662599 Si\n0.000000 0.404015 0.224268 Si\n0.500000 0.319476 0.896923 Si\n0.000000 0.366690 0.623180 Si\n0.000000 0.000810 0.284477 Si\n",
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"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"energy": -47.47637507,
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"spacegroup": 6
},
{
"id": "mp-1073656",
"created_at": "2022-09-04T14:41:03.838204Z",
"structure_string": "Mg4 Si8\n1.0\n1.881736 9.036004 0.000000\n-1.881736 9.036004 0.000000\n0.000000 0.052475 6.832755\nMg Si\n4 8\ndirect\n0.838207 0.838207 0.501943 Mg\n0.100876 0.100876 0.940997 Mg\n0.161793 0.161793 0.498057 Mg\n0.899124 0.899124 0.059003 Mg\n0.578662 0.578662 0.252676 Si\n0.293529 0.293529 0.851921 Si\n0.421338 0.421338 0.747324 Si\n0.706471 0.706471 0.148079 Si\n0.283299 0.283299 0.222699 Si\n0.992859 0.992859 0.674137 Si\n0.716701 0.716701 0.777301 Si\n0.007141 0.007141 0.325863 Si\n",
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"density": 2.3004591107978953,
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"volume": 232.35977774428147,
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"formula_full": "Mg4 Si8",
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"updated_at": "2021-11-28T01:35:10.338000Z",
"spacegroup": 12
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{
"id": "mp-662551",
"created_at": "2022-09-04T14:41:02.732728Z",
"structure_string": "Tl8 N8 O24\n1.0\n7.712155 0.000000 0.000000\n0.000000 8.865203 0.000000\n0.000000 0.000000 10.549604\nTl N O\n8 8 24\ndirect\n0.689570 0.452534 0.127825 Tl\n0.189570 0.547466 0.372175 Tl\n0.310430 0.952534 0.872175 Tl\n0.810430 0.047466 0.627825 Tl\n0.310430 0.547466 0.872175 Tl\n0.810430 0.452534 0.627825 Tl\n0.689570 0.047466 0.127825 Tl\n0.189570 0.952534 0.372175 Tl\n0.744193 0.750000 0.342007 N\n0.244193 0.250000 0.157993 N\n0.255807 0.250000 0.657993 N\n0.755807 0.750000 0.842007 N\n0.850589 0.750000 0.097217 N\n0.350589 0.250000 0.402783 N\n0.149411 0.250000 0.902783 N\n0.649411 0.750000 0.597217 N\n0.824539 0.874933 0.357002 O\n0.324539 0.125067 0.142998 O\n0.175461 0.374933 0.642998 O\n0.675461 0.625067 0.857002 O\n0.175461 0.125067 0.642998 O\n0.675461 0.874933 0.857002 O\n0.824539 0.625067 0.357002 O\n0.324539 0.374933 0.142998 O\n0.586901 0.750000 0.310814 O\n0.086901 0.250000 0.189186 O\n0.413099 0.250000 0.689186 O\n0.913099 0.750000 0.810814 O\n0.994999 0.750000 0.063047 O\n0.494999 0.250000 0.436953 O\n0.005001 0.250000 0.936953 O\n0.505001 0.750000 0.563047 O\n0.340972 0.750000 0.078787 O\n0.840972 0.250000 0.421213 O\n0.659028 0.250000 0.921213 O\n0.159028 0.750000 0.578787 O\n0.223954 0.750000 0.172252 O\n0.723954 0.250000 0.327748 O\n0.776046 0.250000 0.827748 O\n0.276046 0.750000 0.672252 O\n",
"nsites": 40,
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"elements": [
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"volume": 721.2745227794272,
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"formula_full": "Tl8 N8 O24",
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"updated_at": "2021-11-28T01:35:09.566000Z",
"spacegroup": 62
},
{
"id": "mp-1094187",
"created_at": "2022-09-04T14:41:02.740298Z",
"structure_string": "La2 Mg4\n1.0\n2.904518 5.175507 0.000000\n-2.904518 5.175507 0.000000\n0.000000 3.147009 5.641745\nLa Mg\n2 4\ndirect\n0.084708 0.915292 0.750000 La\n0.915292 0.084708 0.250000 La\n0.252274 0.415334 0.248234 Mg\n0.584666 0.747726 0.251766 Mg\n0.415334 0.252274 0.748234 Mg\n0.747726 0.584666 0.751766 Mg\n",
"nsites": 6,
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"elements": [
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"volume": 169.61740746707105,
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"spacegroup": 15
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{
"id": "mp-1228339",
"created_at": "2022-09-04T14:41:02.745250Z",
"structure_string": "Ba2 N1 F1\n1.0\n4.108196 0.000000 0.000000\n0.000000 4.108196 0.000000\n0.000000 0.000000 5.598757\nBa N F\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1219039",
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"structure_string": "Sm1 Y1 Co2 Ni2\n1.0\n-2.511401 2.565961 3.673940\n2.511401 -2.565961 3.673940\n2.511401 2.565961 -3.673940\nSm Y Co Ni\n1 1 2 2\ndirect\n0.747757 0.247757 0.500000 Sm\n0.002285 0.002285 0.000000 Y\n0.374873 0.125491 0.750618 Co\n0.374873 0.624255 0.249382 Co\n0.374521 0.625106 0.749415 Ni\n0.875691 0.625106 0.250585 Ni\n",
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"formula_full": "Sm1 Y1 Co2 Ni2",
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{
"id": "mp-1187963",
"created_at": "2022-09-04T14:41:02.779141Z",
"structure_string": "Yb5 Mg1\n1.0\n3.232278 -5.598469 0.000000\n3.232278 5.598469 0.000000\n0.000000 0.000000 6.123336\nYb Mg\n5 1\ndirect\n0.666667 0.333333 0.500000 Yb\n0.323409 0.000000 0.000000 Yb\n0.676591 0.676591 0.000000 Yb\n0.000000 0.323409 0.000000 Yb\n0.333333 0.666667 0.500000 Yb\n0.000000 0.000000 0.500000 Mg\n",
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"density": 6.665019443397756,
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"volume": 221.61342738454852,
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"formula_full": "Yb5 Mg1",
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"spacegroup": 189
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{
"id": "mp-1220533",
"created_at": "2022-09-04T14:41:02.755822Z",
"structure_string": "Ni16 Bi16\n1.0\n7.113274 4.144758 0.002355\n-7.113274 4.144758 -0.002355\n0.003423 4.144758 10.749189\nNi Bi\n16 16\ndirect\n0.242056 0.251477 0.506467 Ni\n0.762151 0.756493 0.481356 Ni\n0.227542 0.894996 0.877462 Ni\n0.771182 0.105060 0.123758 Ni\n0.126849 0.121921 0.751230 Ni\n0.872888 0.883575 0.243536 Ni\n0.762213 0.262106 0.502406 Ni\n0.235487 0.735380 0.502406 Ni\n0.000812 0.000004 0.999184 Ni\n0.621184 0.121731 0.748389 Ni\n0.868445 0.365477 0.248748 Ni\n0.129880 0.630427 0.748389 Ni\n0.385775 0.882807 0.248748 Ni\n0.499522 0.999188 0.999818 Ni\n0.000994 0.500660 0.999818 Ni\n0.023732 0.354925 0.621343 Ni\n0.837945 0.533949 0.628105 Bi\n0.151326 0.479043 0.369631 Bi\n0.356012 0.022774 0.621214 Bi\n0.640572 0.979031 0.380397 Bi\n0.894781 0.229454 0.875765 Bi\n0.101266 0.768193 0.130541 Bi\n0.408913 0.257189 0.878292 Bi\n0.133463 0.283577 0.125551 Bi\n0.864520 0.712795 0.878292 Bi\n0.590873 0.740987 0.125551 Bi\n0.409532 0.712949 0.877520 Bi\n0.587824 0.286261 0.125914 Bi\n0.836988 0.987624 0.630769 Bi\n0.638714 0.472334 0.373614 Bi\n0.381608 0.532244 0.630769 Bi\n0.154052 0.987671 0.373614 Bi\n",
"nsites": 32,
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"density": 11.220199508894426,
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"formula_full": "Ni16 Bi16",
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"spacegroup": 8
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{
"id": "mp-1217542",
"created_at": "2022-09-04T14:41:02.799662Z",
"structure_string": "Tb2 Fe2 Cu2\n1.0\n-3.781584 0.014647 -3.607893\n3.781584 -3.607893 0.014647\n-3.781584 -3.607893 0.014647\nTb Fe Cu\n2 2 2\ndirect\n0.500000 0.752969 0.747031 Tb\n0.000000 0.997031 0.002969 Tb\n0.250000 0.875000 0.375000 Fe\n0.750000 0.375000 0.375000 Fe\n0.750000 0.375000 0.875000 Cu\n0.250000 0.375000 0.375000 Cu\n",
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"spacegroup": 74
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{
"id": "mp-644280",
"created_at": "2022-09-04T14:41:02.902280Z",
"structure_string": "Ga1 Cu1 Pt2\n1.0\n4.020294 0.000000 0.000000\n0.000000 4.020294 0.000000\n0.000000 0.000000 3.573610\nGa Cu Pt\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"Pt"
],
"chemical_system": "Cu-Ga-Pt",
"density": 15.048414094719114,
"density_atomic": 0.06925277955091755,
"volume": 57.75941450926214,
"volume_molar": 8.695883109749074,
"formula_full": "Ga1 Cu1 Pt2",
"formula_reduced": "GaCuPt2",
"formula_anonymous": "ABC2",
"energy": -21.17191252,
"energy_per_atom": -5.29297813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.17191252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.733000Z",
"spacegroup": 123
}
]
}