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{
"id": "mp-1176353",
"created_at": "2022-09-04T14:41:19.900396Z",
"structure_string": "Na12 Co4 O12\n1.0\n-4.795658 4.795658 4.795658\n4.795658 -4.795658 4.795658\n4.795658 4.795658 -4.795658\nNa Co O\n12 4 12\ndirect\n0.512206 0.000000 0.275463 Na\n0.512206 0.275463 0.000000 Na\n0.763257 0.487794 0.487794 Na\n0.724537 0.236743 0.724537 Na\n0.275463 0.512206 0.000000 Na\n0.724537 0.724537 0.236743 Na\n0.275463 0.000000 0.512206 Na\n0.487794 0.487794 0.763257 Na\n0.487794 0.763257 0.487794 Na\n0.000000 0.275463 0.512206 Na\n0.000000 0.512206 0.275463 Na\n0.236743 0.724537 0.724537 Na\n0.637036 0.000000 0.000000 Co\n0.362964 0.362964 0.362964 Co\n0.000000 0.637036 0.000000 Co\n0.000000 0.000000 0.637036 Co\n0.751696 0.224902 0.224902 O\n0.775098 0.000000 0.526794 O\n0.775098 0.526793 0.000000 O\n0.473206 0.248304 0.473207 O\n0.473206 0.473206 0.248304 O\n0.526793 0.775098 0.000000 O\n0.526793 0.000000 0.775098 O\n0.248304 0.473206 0.473207 O\n0.224902 0.751696 0.224902 O\n0.224902 0.224902 0.751696 O\n0.000000 0.775098 0.526793 O\n0.000000 0.526793 0.775098 O\n",
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{
"id": "mp-1093935",
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"structure_string": "Sr2 Tl1 Ga1\n1.0\n-6.441521 7.022453 9.867292\n6.441521 -7.022453 9.867292\n6.441521 7.022453 -9.867292\nSr Tl Ga\n2 1 1\ndirect\n0.000000 0.238828 0.238828 Sr\n0.000000 0.761172 0.761172 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Sr2 Tl1 Ga1",
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"updated_at": "2021-11-28T01:35:18.415000Z",
"spacegroup": 71
},
{
"id": "mp-1009495",
"created_at": "2022-09-04T14:41:19.901923Z",
"structure_string": "Os1 N1\n1.0\n0.000000 2.183478 2.183478\n2.183478 0.000000 2.183478\n2.183478 2.183478 0.000000\nOs N\n1 1\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Os1 N1",
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"spacegroup": 225
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{
"id": "mp-21554",
"created_at": "2022-09-04T14:41:19.908647Z",
"structure_string": "P6 Pb10 O24 F2\n1.0\n5.014787 -8.685865 0.000000\n5.014787 8.685865 0.000000\n0.000000 0.000000 7.484521\nP Pb O F\n6 10 24 2\ndirect\n0.629045 0.029975 0.250000 P\n0.970025 0.599071 0.250000 P\n0.370955 0.970025 0.750000 P\n0.029975 0.400929 0.750000 P\n0.400929 0.370955 0.250000 P\n0.599071 0.629045 0.750000 P\n0.666667 0.333333 0.502328 Pb\n0.666667 0.333333 0.997672 Pb\n0.995382 0.245622 0.250000 Pb\n0.754378 0.749761 0.250000 Pb\n0.333333 0.666667 0.002328 Pb\n0.250239 0.004618 0.250000 Pb\n0.245622 0.250239 0.750000 Pb\n0.749761 0.995382 0.750000 Pb\n0.004618 0.754378 0.750000 Pb\n0.333333 0.666667 0.497672 Pb\n0.582103 0.463565 0.250000 O\n0.417897 0.536435 0.750000 O\n0.083413 0.346974 0.582397 O\n0.916587 0.653026 0.082397 O\n0.263561 0.916587 0.582397 O\n0.736439 0.083413 0.417603 O\n0.653026 0.736439 0.917603 O\n0.662997 0.516650 0.750000 O\n0.483350 0.146347 0.750000 O\n0.536435 0.118538 0.250000 O\n0.337003 0.483350 0.250000 O\n0.516650 0.853653 0.250000 O\n0.346974 0.263561 0.417603 O\n0.881462 0.417897 0.250000 O\n0.653026 0.736439 0.582397 O\n0.263561 0.916587 0.917603 O\n0.118538 0.582103 0.750000 O\n0.083413 0.346974 0.917603 O\n0.463565 0.881462 0.750000 O\n0.916587 0.653026 0.417603 O\n0.736439 0.083413 0.082397 O\n0.146347 0.662997 0.250000 O\n0.346974 0.263561 0.082397 O\n0.853653 0.337003 0.750000 O\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
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"elements": [
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"O",
"F"
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"formula_full": "P6 Pb10 O24 F2",
"formula_reduced": "P3Pb5O12F",
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"spacegroup": 176
},
{
"id": "mp-21009",
"created_at": "2022-09-04T14:41:19.911643Z",
"structure_string": "Eu1 Se1\n1.0\n0.000000 3.073527 3.073527\n3.073527 0.000000 3.073527\n3.073527 3.073527 0.000000\nEu Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"density": 6.603543994426456,
"density_atomic": 0.03444204280458642,
"volume": 58.06856496135802,
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"formula_full": "Eu1 Se1",
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"energy": -18.31044904,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:14.523000Z",
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},
{
"id": "mp-1233223",
"created_at": "2022-09-04T14:41:19.918896Z",
"structure_string": "Mg1 Mo6 O16\n1.0\n6.295748 -0.032563 0.007943\n-3.175811 5.462613 0.016744\n0.012142 0.040266 10.225569\nMg Mo O\n1 6 16\ndirect\n0.334045 0.670874 0.743931 Mg\n0.660042 0.779214 0.224465 Mo\n0.835280 0.165817 0.750744 Mo\n0.135039 0.311471 0.262058 Mo\n0.819916 0.655375 0.759783 Mo\n0.324991 0.153286 0.746721 Mo\n0.210335 0.873438 0.261073 Mo\n0.818220 0.116843 0.172027 O\n0.684015 0.844100 0.660075 O\n0.180670 0.321660 0.658603 O\n0.850029 0.691091 0.141741 O\n0.295516 0.181668 0.157425 O\n0.148026 0.838437 0.654209 O\n0.517082 0.505537 0.848293 O\n0.043152 0.522529 0.332298 O\n0.467514 0.972245 0.358540 O\n0.498266 0.024516 0.844863 O\n0.991871 0.980970 0.353734 O\n0.005903 0.988782 0.854121 O\n0.354440 0.684183 0.141603 O\n0.997336 0.501049 0.838775 O\n0.498204 0.544486 0.351105 O\n0.663447 0.339098 0.650345 O\n",
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"density": 4.05387070782486,
"density_atomic": 0.06560057462016072,
"volume": 350.6066849745477,
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"formula_full": "Mg1 Mo6 O16",
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"formula_anonymous": "AB6C16",
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{
"id": "mp-756090",
"created_at": "2022-09-04T14:41:19.922912Z",
"structure_string": "Ba2 Na8 O6\n1.0\n8.955883 2.969733 0.000000\n-8.955883 2.969733 0.000000\n0.000000 0.233037 5.835843\nBa Na O\n2 8 6\ndirect\n0.842113 0.152782 0.739007 Ba\n0.152782 0.842113 0.239007 Ba\n0.515603 0.476651 0.229965 Na\n0.960162 0.013041 0.244048 Na\n0.720464 0.246754 0.209839 Na\n0.596491 0.323206 0.697848 Na\n0.323206 0.596491 0.197848 Na\n0.476651 0.515603 0.729965 Na\n0.013041 0.960162 0.744048 Na\n0.246754 0.720464 0.709839 Na\n0.319234 0.172617 0.987859 O\n0.515093 0.047209 0.518401 O\n0.172617 0.319234 0.487859 O\n0.814412 0.672543 0.480345 O\n0.047209 0.515093 0.018401 O\n0.672543 0.814412 0.980345 O\n",
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"volume": 310.4269454814728,
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"formula_full": "Ba2 Na8 O6",
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{
"id": "mp-770392",
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"structure_string": "Ba4 La4 Br20\n1.0\n7.651368 0.000000 0.000000\n0.000000 10.897374 0.000000\n0.000000 0.000000 11.826192\nBa La Br\n4 4 20\ndirect\n0.250000 0.626256 0.172934 Ba\n0.750000 0.126256 0.327066 Ba\n0.250000 0.873744 0.672934 Ba\n0.750000 0.373744 0.827066 Ba\n0.250000 0.151451 0.029514 La\n0.750000 0.651451 0.470486 La\n0.250000 0.348549 0.529514 La\n0.750000 0.848549 0.970486 La\n0.981076 0.338322 0.061196 Br\n0.518924 0.338322 0.061196 Br\n0.000524 0.963066 0.144528 Br\n0.499476 0.963066 0.144528 Br\n0.250000 0.188637 0.294288 Br\n0.750000 0.688637 0.205712 Br\n0.999476 0.463066 0.355472 Br\n0.500524 0.463066 0.355472 Br\n0.018924 0.838322 0.438804 Br\n0.481076 0.838322 0.438804 Br\n0.981076 0.161678 0.561196 Br\n0.518924 0.161678 0.561196 Br\n0.000524 0.536934 0.644528 Br\n0.499476 0.536934 0.644528 Br\n0.250000 0.311363 0.794288 Br\n0.750000 0.811363 0.705712 Br\n0.500524 0.036934 0.855472 Br\n0.999476 0.036934 0.855472 Br\n0.481076 0.661678 0.938804 Br\n0.018924 0.661678 0.938804 Br\n",
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{
"id": "mp-9370",
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"structure_string": "Rb1 Lu1 S2\n1.0\n7.749322 -1.998642 0.000000\n7.749322 1.998642 0.000000\n7.233848 0.000000 3.423156\nRb Lu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Lu\n0.770551 0.770551 0.770551 S\n0.229449 0.229449 0.229449 S\n",
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"formula_full": "Rb1 Lu1 S2",
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{
"id": "mp-776573",
"created_at": "2022-09-04T14:41:19.928093Z",
"structure_string": "Li4 Fe8 O12 F4\n1.0\n4.249729 6.763905 0.000000\n-4.249729 6.763905 0.000000\n0.000000 2.607154 5.393605\nLi Fe O F\n4 8 12 4\ndirect\n0.011725 0.251109 0.101398 Li\n0.736762 0.996217 0.393456 Li\n0.251109 0.011725 0.601398 Li\n0.996217 0.736762 0.893456 Li\n0.765405 0.221626 0.771400 Fe\n0.009867 0.503659 0.504726 Fe\n0.503659 0.009867 0.004726 Fe\n0.370519 0.375268 0.137129 Fe\n0.641799 0.612901 0.864256 Fe\n0.612901 0.641799 0.364256 Fe\n0.375268 0.370519 0.637129 Fe\n0.221626 0.765405 0.271400 Fe\n0.870051 0.379832 0.841833 O\n0.614597 0.139199 0.655044 O\n0.615660 0.140515 0.109727 O\n0.522292 0.486524 0.741651 O\n0.747922 0.716691 0.507897 O\n0.275288 0.255857 0.990808 O\n0.716691 0.747922 0.007897 O\n0.255857 0.275288 0.490808 O\n0.486524 0.522292 0.241651 O\n0.139199 0.614597 0.155044 O\n0.379832 0.870051 0.341833 O\n0.140515 0.615660 0.609727 O\n0.998968 0.997073 0.246897 F\n0.870460 0.372210 0.383777 F\n0.372210 0.870460 0.883777 F\n0.997073 0.998968 0.746897 F\n",
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{
"id": "mp-866078",
"created_at": "2022-09-04T14:41:19.992558Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.415852 0.000000 0.000000\n1.307420 6.605532 0.000000\n0.146792 0.401287 7.056619\nNa Nd S O\n2 2 4 16\ndirect\n0.088399 0.723124 0.654983 Na\n0.911601 0.276876 0.345017 Na\n0.621734 0.228683 0.824727 Nd\n0.378266 0.771317 0.175273 Nd\n0.123553 0.204695 0.838990 S\n0.876447 0.795305 0.161010 S\n0.604515 0.705364 0.679067 S\n0.395485 0.294636 0.320933 S\n0.770839 0.526230 0.638287 O\n0.229161 0.473770 0.361713 O\n0.442244 0.754664 0.527550 O\n0.557756 0.245336 0.472450 O\n0.229825 0.375639 0.778823 O\n0.770175 0.624361 0.221177 O\n0.014329 0.131184 0.681386 O\n0.985671 0.868816 0.318614 O\n0.495561 0.642092 0.857803 O\n0.504439 0.357908 0.142197 O\n0.705600 0.881040 0.705325 O\n0.294400 0.118960 0.294675 O\n0.303764 0.041404 0.911190 O\n0.696236 0.958596 0.088810 O\n0.958764 0.260574 0.988244 O\n0.041236 0.739426 0.011756 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Nd",
"S",
"O"
],
"chemical_system": "Na-Nd-O-S",
"density": 3.990674972478561,
"density_atomic": 0.08025136610473177,
"volume": 299.06032962328493,
"volume_molar": 7.504097503014249,
"formula_full": "Na2 Nd2 S4 O16",
"formula_reduced": "NaNd(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -168.09839956,
"energy_per_atom": -7.004099981666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10639956,
"band_gap": 5.653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.853000Z",
"spacegroup": 2
},
{
"id": "mp-20773",
"created_at": "2022-09-04T14:41:20.003548Z",
"structure_string": "Pu1 As1\n1.0\n3.525792 0.000000 0.000000\n0.000000 3.525792 0.000000\n0.000000 0.000000 3.525792\nPu As\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"As"
],
"chemical_system": "As-Pu",
"density": 12.082671485113943,
"density_atomic": 0.045630994241431085,
"volume": 43.829858043813594,
"volume_molar": 13.197478731533186,
"formula_full": "Pu1 As1",
"formula_reduced": "PuAs",
"formula_anonymous": "AB",
"energy": -20.63513686,
"energy_per_atom": -10.31756843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.63513686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0079177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.753000Z",
"spacegroup": 221
}
]
}