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{
"id": "mp-753427",
"created_at": "2022-09-04T14:48:27.498500Z",
"structure_string": "Li2 P4 W2 O16\n1.0\n7.340541 0.000000 0.000000\n0.000000 5.288860 0.000000\n0.000000 0.241129 8.034153\nLi P W O\n2 4 2 16\ndirect\n0.087467 0.377239 0.211819 Li\n0.587467 0.622761 0.788181 Li\n0.190473 0.257995 0.552815 P\n0.690473 0.742005 0.447185 P\n0.316777 0.776445 0.058411 P\n0.816777 0.223555 0.941589 P\n0.008985 0.745387 0.747263 W\n0.508985 0.254613 0.252737 W\n0.173426 0.024199 0.676501 O\n0.181549 0.490020 0.674146 O\n0.543955 0.725330 0.574720 O\n0.888270 0.748833 0.520540 O\n0.388270 0.251167 0.479460 O\n0.043955 0.274670 0.425280 O\n0.681549 0.509980 0.325854 O\n0.673426 0.975801 0.323499 O\n0.329268 0.536992 0.181893 O\n0.319572 0.011957 0.175053 O\n0.967126 0.205477 0.063240 O\n0.622312 0.252685 0.020906 O\n0.122312 0.747315 0.979094 O\n0.467126 0.794523 0.936760 O\n0.819572 0.988043 0.824947 O\n0.829268 0.463008 0.818107 O\n",
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{
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"structure_string": "Pr2 Se1 O2\n1.0\n2.027489 -3.511713 0.000000\n2.027489 3.511713 0.000000\n0.000000 0.000000 7.127476\nPr Se O\n2 1 2\ndirect\n0.666667 0.333333 0.711768 Pr\n0.333333 0.666667 0.288232 Pr\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.625615 O\n0.666667 0.333333 0.374385 O\n",
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"formula_full": "Pr2 Se1 O2",
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"updated_at": "2021-11-28T01:34:38.734000Z",
"spacegroup": 164
},
{
"id": "mp-504276",
"created_at": "2022-09-04T14:41:56.756303Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.350552 0.000000 0.000000\n0.000000 8.735125 0.000000\n0.000000 2.684690 8.383844\nFe P O\n4 4 16\ndirect\n0.306909 0.224043 0.129849 Fe\n0.805107 0.367927 0.629699 Fe\n0.693091 0.724043 0.129849 Fe\n0.194893 0.867927 0.629699 Fe\n0.692279 0.992500 0.758154 P\n0.803735 0.347976 0.257372 P\n0.307721 0.492500 0.758154 P\n0.196265 0.847976 0.257372 P\n0.229321 0.013539 0.128919 O\n0.422251 0.001829 0.693503 O\n0.628760 0.224667 0.217368 O\n0.076221 0.288924 0.260448 O\n0.763719 0.158875 0.773429 O\n0.737289 0.363939 0.422357 O\n0.770679 0.513539 0.128919 O\n0.287204 0.366353 0.923129 O\n0.129643 0.446896 0.640284 O\n0.577749 0.501829 0.693503 O\n0.371240 0.724667 0.217368 O\n0.923779 0.788924 0.260448 O\n0.236281 0.658875 0.773429 O\n0.262711 0.863939 0.422357 O\n0.712796 0.866353 0.923129 O\n0.870357 0.946896 0.640284 O\n",
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"formula_full": "Fe4 P4 O16",
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{
"id": "mp-772810",
"created_at": "2022-09-04T14:45:05.598300Z",
"structure_string": "V4 Sb2 P6 O24\n1.0\n7.731805 -4.356657 0.000000\n7.731805 4.356657 0.000000\n5.276950 0.000000 7.135479\nV Sb P O\n4 2 6 24\ndirect\n0.146274 0.146274 0.146274 V\n0.353726 0.353726 0.353726 V\n0.646274 0.646274 0.646274 V\n0.853726 0.853726 0.853726 V\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.461220 0.750000 0.038780 P\n0.750000 0.038780 0.461220 P\n0.038780 0.461220 0.750000 P\n0.961220 0.538780 0.250000 P\n0.250000 0.961220 0.538780 P\n0.538780 0.250000 0.961220 P\n0.507816 0.301689 0.116461 O\n0.116461 0.507816 0.301689 O\n0.267699 0.915976 0.061144 O\n0.301689 0.116461 0.507816 O\n0.616461 0.801689 0.007816 O\n0.438856 0.584024 0.232301 O\n0.915976 0.061144 0.267699 O\n0.584024 0.232301 0.438856 O\n0.992184 0.383539 0.198311 O\n0.232301 0.438856 0.584024 O\n0.938856 0.732301 0.084024 O\n0.198311 0.992184 0.383539 O\n0.801689 0.007816 0.616461 O\n0.061144 0.267699 0.915976 O\n0.767699 0.561144 0.415976 O\n0.007816 0.616461 0.801689 O\n0.415976 0.767699 0.561144 O\n0.084024 0.938856 0.732301 O\n0.561144 0.415976 0.767699 O\n0.383539 0.198311 0.992184 O\n0.698311 0.883539 0.492184 O\n0.732301 0.084024 0.938856 O\n0.883539 0.492184 0.698311 O\n0.492184 0.698311 0.883539 O\n",
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"elements": [
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"density": 3.5134308753655494,
"density_atomic": 0.07488849643268528,
"volume": 480.71468536371503,
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"formula_full": "V4 Sb2 P6 O24",
"formula_reduced": "V2Sb(PO4)3",
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"energy": -285.84447274,
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"spacegroup": 167
},
{
"id": "mp-1214367",
"created_at": "2022-09-04T14:48:05.992798Z",
"structure_string": "Ba2 Tb2 Fe8 O14\n1.0\n-3.189246 -5.523938 0.000000\n-3.189246 5.523938 0.000000\n0.000000 0.000000 -10.765519\nBa Tb Fe O\n2 2 8 14\ndirect\n0.666667 0.333333 0.534079 Ba\n0.333333 0.666667 0.034079 Ba\n0.666667 0.333333 0.940482 Tb\n0.333333 0.666667 0.440482 Tb\n0.188855 0.377709 0.738705 Fe\n0.188855 0.811145 0.738705 Fe\n0.811145 0.622291 0.238705 Fe\n0.622291 0.811145 0.738705 Fe\n0.811145 0.188855 0.238705 Fe\n0.377709 0.188855 0.238705 Fe\n0.000000 0.000000 0.985822 Fe\n0.000000 0.000000 0.485822 Fe\n0.000000 0.000000 0.807734 O\n0.000000 0.000000 0.307734 O\n0.156978 0.313955 0.559578 O\n0.156978 0.843022 0.559578 O\n0.843022 0.686045 0.059578 O\n0.686045 0.843022 0.559578 O\n0.843022 0.156978 0.059578 O\n0.313955 0.156978 0.059578 O\n0.492336 0.984672 0.836612 O\n0.492336 0.507664 0.836612 O\n0.507664 0.015328 0.336612 O\n0.015328 0.507664 0.836612 O\n0.507664 0.492336 0.336612 O\n0.984672 0.492336 0.336612 O\n",
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],
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"density": 5.530173895589655,
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"formula_full": "Ba2 Tb2 Fe8 O14",
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"spacegroup": 186
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{
"id": "mp-1519270",
"created_at": "2022-09-04T14:41:14.387358Z",
"structure_string": "Ba2 Ce1 Cr1 O6\n1.0\n-0.000000 -4.216354 -4.216354\n4.216354 -0.000000 -4.216354\n4.216354 -4.216354 -0.000000\nBa Ce Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cr\n0.734399 0.265601 0.265601 O\n0.265601 0.734399 0.734399 O\n0.734399 0.265601 0.734399 O\n0.265601 0.734399 0.265601 O\n0.734399 0.734399 0.265601 O\n0.265601 0.265601 0.734399 O\n",
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"formula_full": "Ba2 Ce1 Cr1 O6",
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{
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"structure_string": "K1 Pr1 Hf1 Sn1 O6\n1.0\n0.000000 -4.106265 -4.106265\n4.106265 0.000000 -4.106265\n4.106265 -4.106265 0.000000\nK Pr Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749826 0.250174 0.250174 O\n0.250174 0.749826 0.749826 O\n0.749826 0.250174 0.749826 O\n0.250174 0.749826 0.250174 O\n0.749826 0.749826 0.250174 O\n0.250174 0.250174 0.749826 O\n",
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"formula_full": "K1 Pr1 Hf1 Sn1 O6",
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{
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"structure_string": "Ba2 Pu1 Pb1 O6\n1.0\n-4.471515 -4.471515 0.000000\n-4.471515 0.000000 -4.471515\n0.000000 -4.471515 -4.471515\nBa Pu Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pb\n0.769540 0.769540 0.230460 O\n0.230460 0.230460 0.769540 O\n0.769540 0.230460 0.769540 O\n0.230460 0.769540 0.230460 O\n0.230460 0.769540 0.769540 O\n0.769540 0.230460 0.230460 O\n",
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"volume": 178.81093394588905,
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"formula_full": "Ba2 Pu1 Pb1 O6",
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{
"id": "mp-768478",
"created_at": "2022-09-04T14:41:32.199912Z",
"structure_string": "Cr2 Fe2 O8\n1.0\n2.794159 -4.199372 0.000000\n2.794159 4.199372 0.000000\n0.000000 0.000000 6.333305\nCr Fe O\n2 2 8\ndirect\n0.643742 0.356258 0.250000 Cr\n0.356258 0.643742 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.264330 0.213325 0.250000 O\n0.213325 0.264330 0.750000 O\n0.767081 0.232919 0.041398 O\n0.767081 0.232919 0.458602 O\n0.232919 0.767081 0.541398 O\n0.232919 0.767081 0.958602 O\n0.786675 0.735670 0.250000 O\n0.735670 0.786675 0.750000 O\n",
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"formula_full": "Cr2 Fe2 O8",
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{
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"structure_string": "Mn4 P10 O30\n1.0\n8.550712 0.000000 0.000000\n0.000000 5.404366 0.000000\n0.000000 4.347989 12.922828\nMn P O\n4 10 30\ndirect\n0.718180 0.905108 0.954684 Mn\n0.281820 0.905108 0.454684 Mn\n0.718180 0.094892 0.545316 Mn\n0.281820 0.094892 0.045316 Mn\n0.058307 0.000000 0.250000 P\n0.941693 0.000000 0.750000 P\n0.174461 0.305354 0.591860 P\n0.490957 0.465370 0.640032 P\n0.174461 0.694646 0.908140 P\n0.825539 0.305354 0.091860 P\n0.509043 0.465370 0.140032 P\n0.825539 0.694646 0.408140 P\n0.490957 0.534630 0.859968 P\n0.509043 0.534630 0.359968 P\n0.658845 0.716343 0.348602 O\n0.631872 0.695404 0.868292 O\n0.854793 0.094413 0.827844 O\n0.341155 0.716343 0.848602 O\n0.059233 0.767781 0.810022 O\n0.854793 0.905587 0.672156 O\n0.940767 0.232219 0.189978 O\n0.940767 0.767781 0.310022 O\n0.145207 0.094413 0.327844 O\n0.528960 0.734072 0.060564 O\n0.498200 0.500000 0.250000 O\n0.824139 0.900792 0.459564 O\n0.145207 0.905587 0.172156 O\n0.854968 0.414804 0.468788 O\n0.341155 0.283657 0.651398 O\n0.631872 0.304596 0.631708 O\n0.528960 0.265928 0.439436 O\n0.824139 0.099208 0.040436 O\n0.368128 0.695404 0.368292 O\n0.145032 0.585196 0.531212 O\n0.145032 0.414804 0.968788 O\n0.658845 0.283657 0.151398 O\n0.854968 0.585196 0.031212 O\n0.471040 0.265928 0.939436 O\n0.059233 0.232219 0.689978 O\n0.175861 0.099208 0.540436 O\n0.501800 0.500000 0.750000 O\n0.175861 0.900792 0.959564 O\n0.471040 0.734072 0.560564 O\n0.368128 0.304596 0.131708 O\n",
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"updated_at": "2021-11-28T01:34:35.390000Z",
"spacegroup": 13
},
{
"id": "mp-1218752",
"created_at": "2022-09-04T14:40:39.040657Z",
"structure_string": "Sr2 La1 Mn2 O7\n1.0\n-1.962930 1.962930 10.126000\n1.962930 -1.962930 10.126000\n1.962930 1.962930 -10.126000\nSr La Mn O\n2 1 2 7\ndirect\n0.318844 0.318844 0.000000 Sr\n0.495432 0.495432 0.000000 Sr\n0.683016 0.683016 0.000000 La\n0.901837 0.901837 0.000000 Mn\n0.095689 0.095689 0.000000 Mn\n0.798766 0.798766 0.000000 O\n0.196065 0.196065 0.000000 O\n0.902505 0.402505 0.500000 O\n0.402505 0.902505 0.500000 O\n0.102205 0.602205 0.500000 O\n0.602205 0.102205 0.500000 O\n0.000930 0.000930 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.703223792528452,
"density_atomic": 0.07689068087553691,
"volume": 156.0657268651896,
"volume_molar": 7.832081458282377,
"formula_full": "Sr2 La1 Mn2 O7",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -95.28359255,
"energy_per_atom": -7.9402993791666665,
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"updated_at": "2021-11-28T01:35:03.497000Z",
"spacegroup": 107
},
{
"id": "mp-771317",
"created_at": "2022-09-04T14:44:09.563265Z",
"structure_string": "Ti10 Sb10 O34\n1.0\n5.486104 0.000000 0.000000\n0.000000 4.232151 0.000000\n0.000000 3.216814 31.774939\nTi Sb O\n10 10 34\ndirect\n0.251398 0.910037 0.618971 Ti\n0.766040 0.820517 0.707611 Ti\n0.252531 0.738516 0.795736 Ti\n0.774297 0.546903 0.884139 Ti\n0.299878 0.467393 0.968058 Ti\n0.748602 0.910037 0.118971 Ti\n0.233960 0.820517 0.207611 Ti\n0.747469 0.738516 0.295736 Ti\n0.225703 0.546903 0.384139 Ti\n0.700122 0.467393 0.468058 Ti\n0.213793 0.866267 0.517256 Sb\n0.786207 0.866267 0.017256 Sb\n0.276718 0.415017 0.691621 Sb\n0.702953 0.315582 0.787693 Sb\n0.720345 0.521196 0.569163 Sb\n0.210097 0.985927 0.893227 Sb\n0.723282 0.415017 0.191621 Sb\n0.297047 0.315582 0.287693 Sb\n0.279655 0.521196 0.069163 Sb\n0.789903 0.985927 0.393227 Sb\n0.282415 0.052168 0.962858 O\n0.088039 0.670808 0.846792 O\n0.589877 0.610615 0.832025 O\n0.040814 0.609370 0.926745 O\n0.521731 0.590111 0.921335 O\n0.717585 0.052168 0.462858 O\n0.008548 0.869436 0.573986 O\n0.472000 0.898733 0.569809 O\n0.030338 0.768278 0.669202 O\n0.504517 0.768836 0.666146 O\n0.508084 0.658175 0.750724 O\n0.987152 0.687773 0.758819 O\n0.911961 0.670808 0.346792 O\n0.410123 0.610615 0.332025 O\n0.959186 0.609370 0.426745 O\n0.478269 0.590111 0.421335 O\n0.935840 0.510453 0.515564 O\n0.467699 0.493383 0.515440 O\n0.260226 0.336014 0.627555 O\n0.753225 0.237709 0.711054 O\n0.318390 0.161192 0.794886 O\n0.836778 0.119593 0.884635 O\n0.528000 0.898733 0.069809 O\n0.991452 0.869436 0.073986 O\n0.495483 0.768836 0.166146 O\n0.969662 0.768278 0.169202 O\n0.012848 0.687773 0.258819 O\n0.491916 0.658175 0.250724 O\n0.532301 0.493383 0.015440 O\n0.064160 0.510453 0.015564 O\n0.739774 0.336014 0.127555 O\n0.246775 0.237709 0.211054 O\n0.681610 0.161192 0.294886 O\n0.163222 0.119593 0.384635 O\n",
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"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Ti",
"density": 5.042380209163366,
"density_atomic": 0.07319540926858095,
"volume": 737.7511860320923,
"volume_molar": 8.22748423730038,
"formula_full": "Ti10 Sb10 O34",
"formula_reduced": "Ti5Sb5O17",
"formula_anonymous": "A5B5C17",
"energy": -428.7767504,
"energy_per_atom": -7.940310192592593,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -405.4187504,
"band_gap": 0.0,
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"total_magnetization": 1.9991404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.601000Z",
"spacegroup": 7
}
]
}