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{
"id": "mp-552802",
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{
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{
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"formula_full": "Tm4 V4 O14",
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"updated_at": "2021-11-28T01:34:42.141000Z",
"spacegroup": 227
},
{
"id": "mp-1217189",
"created_at": "2022-09-04T14:41:06.515147Z",
"structure_string": "Ti5 Mn7\n1.0\n2.402070 -4.160507 0.000000\n2.402070 4.160507 0.000000\n0.000000 0.000000 7.909150\nTi Mn\n5 7\ndirect\n0.666667 0.333333 0.070614 Ti\n0.333333 0.666667 0.929386 Ti\n0.333333 0.666667 0.559996 Ti\n0.666667 0.333333 0.440004 Ti\n0.000000 0.000000 0.000000 Ti\n0.653405 0.826702 0.257077 Mn\n0.173298 0.826702 0.257077 Mn\n0.173298 0.346595 0.257077 Mn\n0.346595 0.173298 0.742923 Mn\n0.826702 0.173298 0.742923 Mn\n0.826702 0.653405 0.742923 Mn\n0.000000 0.000000 0.500000 Mn\n",
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"density": 6.553499555674854,
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"formula_full": "Ti5 Mn7",
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"updated_at": "2021-11-28T01:35:20.332000Z",
"spacegroup": 164
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{
"id": "mp-1206006",
"created_at": "2022-09-04T14:41:36.102407Z",
"structure_string": "Ho1 U2 S3 O2\n1.0\n-1.899305 1.899305 10.597258\n1.899305 -1.899305 10.597258\n1.899305 1.899305 -10.597258\nHo U S O\n1 2 3 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.313469 0.313469 0.000000 U\n0.686531 0.686531 0.000000 U\n0.128476 0.128476 0.000000 S\n0.871524 0.871524 0.000000 S\n0.500000 0.500000 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"formula_full": "Ho1 U2 S3 O2",
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"updated_at": "2021-11-28T01:35:25.963000Z",
"spacegroup": 139
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{
"id": "mp-1523008",
"created_at": "2022-09-04T14:40:07.352567Z",
"structure_string": "Eu1 Zr1 Cr1 Bi1 O6\n1.0\n0.000000 -4.044644 -4.044644\n4.044644 0.000000 -4.044644\n4.044644 -4.044644 -0.000000\nEu Zr Cr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Bi\n0.756573 0.243427 0.243427 O\n0.243427 0.756573 0.756573 O\n0.756573 0.243427 0.756573 O\n0.243427 0.756573 0.243427 O\n0.756573 0.756573 0.243427 O\n0.243427 0.243427 0.756573 O\n",
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"volume": 132.33383604039247,
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"formula_full": "Eu1 Zr1 Cr1 Bi1 O6",
"formula_reduced": "EuZrCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -88.75378042,
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{
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"created_at": "2022-09-04T14:41:10.339097Z",
"structure_string": "Hf6 Co1 Sb2\n1.0\n3.875269 -6.712163 0.000000\n3.875269 6.712163 0.000000\n0.000000 0.000000 3.582637\nHf Co Sb\n6 1 2\ndirect\n0.239024 0.000000 0.500000 Hf\n0.000000 0.239024 0.500000 Hf\n0.760976 0.760976 0.500000 Hf\n0.602571 0.000000 0.000000 Hf\n0.000000 0.602571 0.000000 Hf\n0.397429 0.397429 0.000000 Hf\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n",
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"density": 12.236207623589422,
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"volume": 186.3790746492007,
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"energy": -79.87848441,
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{
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"structure_string": "Th2 C4\n1.0\n2.145436 3.361178 0.000000\n-2.145436 3.361178 0.000000\n0.000000 1.626119 6.510970\nTh C\n2 4\ndirect\n0.208929 0.791071 0.250000 Th\n0.791071 0.208929 0.750000 Th\n0.432392 0.169445 0.447435 C\n0.830555 0.567608 0.052565 C\n0.169445 0.432392 0.947435 C\n0.567608 0.830555 0.552565 C\n",
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{
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"structure_string": "Ca9 W20 O60\n1.0\n3.798829 12.353222 0.000000\n-3.798829 12.353222 0.000000\n0.000000 12.329686 12.408894\nCa W O\n9 20 60\ndirect\n0.166149 0.166149 0.373414 Ca\n0.662373 0.662373 0.315747 Ca\n0.486756 0.486756 0.849397 Ca\n0.039571 0.039571 0.790629 Ca\n0.249944 0.249944 0.503584 Ca\n0.017609 0.017609 0.145143 Ca\n0.472487 0.472487 0.212833 Ca\n0.834865 0.834865 0.679209 Ca\n0.326052 0.326052 0.636029 Ca\n0.644776 0.141825 0.798124 W\n0.141825 0.644776 0.798124 W\n0.558772 0.062969 0.083390 W\n0.062969 0.558772 0.083390 W\n0.360568 0.853908 0.573504 W\n0.853908 0.360568 0.573504 W\n0.571142 0.065798 0.288990 W\n0.065798 0.571142 0.288990 W\n0.748268 0.251934 0.999260 W\n0.251934 0.748268 0.999260 W\n0.927688 0.435904 0.711480 W\n0.435904 0.927688 0.711480 W\n0.138829 0.647601 0.425607 W\n0.647601 0.138829 0.425607 W\n0.438890 0.941798 0.917050 W\n0.941798 0.438890 0.917050 W\n0.358908 0.854653 0.203541 W\n0.854653 0.358908 0.203541 W\n0.747889 0.250288 0.501224 W\n0.250288 0.747889 0.501224 W\n0.737707 0.124564 0.658032 O\n0.124564 0.737707 0.658032 O\n0.899989 0.505601 0.155141 O\n0.505601 0.899989 0.155141 O\n0.390942 0.390942 0.776226 O\n0.901675 0.901675 0.818092 O\n0.551584 0.153042 0.936418 O\n0.153042 0.551584 0.936418 O\n0.798652 0.388289 0.470656 O\n0.388289 0.798652 0.470656 O\n0.831551 0.831551 0.054602 O\n0.281829 0.281829 0.122654 O\n0.276234 0.720620 0.733145 O\n0.720620 0.276234 0.733145 O\n0.557804 0.985237 0.231083 O\n0.985237 0.557804 0.231083 O\n0.623598 0.623598 0.572585 O\n0.088058 0.088058 0.571738 O\n0.610391 0.225215 0.007049 O\n0.225215 0.610391 0.007049 O\n0.023990 0.411391 0.425925 O\n0.411391 0.023990 0.425925 O\n0.331851 0.331851 0.249882 O\n0.802722 0.802722 0.325594 O\n0.955224 0.326794 0.645076 O\n0.326794 0.955224 0.645076 O\n0.119493 0.730805 0.159417 O\n0.730805 0.119493 0.159417 O\n0.500818 0.500818 0.039283 O\n0.995757 0.995757 0.966513 O\n0.372334 0.765411 0.843362 O\n0.765411 0.372334 0.843362 O\n0.547814 0.171097 0.351155 O\n0.171097 0.547814 0.351155 O\n0.700330 0.700330 0.674775 O\n0.164433 0.164433 0.751170 O\n0.103546 0.471229 0.571002 O\n0.471229 0.103546 0.571002 O\n0.884904 0.281708 0.989214 O\n0.281708 0.884904 0.989214 O\n0.875044 0.875044 0.426551 O\n0.417994 0.417994 0.413087 O\n0.514261 0.948096 0.772286 O\n0.948096 0.514261 0.772286 O\n0.219618 0.786329 0.261321 O\n0.786329 0.219618 0.261321 O\n0.669380 0.669380 0.943958 O\n0.215752 0.215752 0.879311 O\n0.110130 0.705709 0.525883 O\n0.705709 0.110130 0.525883 O\n0.944869 0.353351 0.058770 O\n0.353351 0.944869 0.058770 O\n0.112225 0.112225 0.219763 O\n0.592601 0.592601 0.186382 O\n0.586805 0.001256 0.851856 O\n0.001256 0.586805 0.851856 O\n0.370398 0.757853 0.348074 O\n0.757853 0.370398 0.348074 O\n0.462338 0.462338 0.545976 O\n0.034066 0.034066 0.461240 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
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"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637572351669556,
"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
"volume_molar": 6.571327484554274,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -532.53026239,
"energy_per_atom": -8.875504373166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.47026239,
"band_gap": 1.7464,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9998229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
},
{
"id": "mp-1225827",
"created_at": "2022-09-04T14:48:15.111204Z",
"structure_string": "La2 Ti3 O9\n1.0\n3.847327 0.000000 0.000000\n0.000000 3.703792 0.000000\n1.923664 1.851897 13.670807\nLa Ti O\n2 3 9\ndirect\n0.400907 0.400907 0.198185 La\n0.599093 0.599093 0.801815 La\n0.179452 0.179452 0.641095 Ti\n0.820548 0.820548 0.358905 Ti\n0.000000 0.000000 0.000000 Ti\n0.653518 0.153518 0.692964 O\n0.151609 0.651609 0.696783 O\n0.346482 0.846482 0.307036 O\n0.848391 0.348391 0.303217 O\n0.241445 0.241445 0.517111 O\n0.758555 0.758555 0.482889 O\n0.068899 0.068899 0.862201 O\n0.931101 0.931101 0.137799 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.819589874962793,
"density_atomic": 0.07186678120054582,
"volume": 194.8048843447252,
"volume_molar": 8.379588816138968,
"formula_full": "La2 Ti3 O9",
"formula_reduced": "La2Ti3O9",
"formula_anonymous": "A2B3C9",
"energy": -124.25801479000002,
"energy_per_atom": -8.875572485000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.07501479,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9427648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.802000Z",
"spacegroup": 71
}
]
}