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{
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{
"id": "mp-1226981",
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"structure_string": "Ce1 Ga7 Fe5\n1.0\n0.000000 0.000000 5.040531\n-4.363598 4.341579 2.520266\n-4.363598 -4.341579 -2.520266\nCe Ga Fe\n1 7 5\ndirect\n0.005659 0.994341 0.005659 Ce\n0.657270 0.342730 0.657270 Ga\n0.340239 0.659761 0.340239 Ga\n0.990277 0.353342 0.333896 Ga\n0.990277 0.666104 0.646658 Ga\n0.272500 0.227500 0.772500 Ga\n0.506054 0.783528 0.795635 Ga\n0.506054 0.204365 0.216472 Ga\n0.496118 0.001068 0.499273 Fe\n0.002086 0.001068 0.499273 Fe\n0.496118 0.500727 0.998932 Fe\n0.002086 0.500727 0.998932 Fe\n0.735262 0.764738 0.235262 Fe\n",
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"formula_full": "Ce1 Ga7 Fe5",
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{
"id": "mp-774589",
"created_at": "2022-09-04T14:44:16.430115Z",
"structure_string": "Ti3 Mn2 V1 P6 O24\n1.0\n7.525212 -4.333668 0.000000\n7.525212 4.333668 0.000000\n5.029511 0.000000 7.079090\nTi Mn V P O\n3 2 1 6 24\ndirect\n0.645785 0.645785 0.645785 Ti\n0.854951 0.854951 0.854951 Ti\n0.353463 0.353463 0.353463 Ti\n0.000431 0.000431 0.000431 Mn\n0.500707 0.500707 0.500707 Mn\n0.142967 0.142967 0.142967 V\n0.956174 0.249585 0.542266 P\n0.542266 0.956174 0.249585 P\n0.249585 0.542266 0.956174 P\n0.749266 0.456745 0.043846 P\n0.456745 0.043846 0.749266 P\n0.043846 0.749266 0.456745 P\n0.500035 0.119424 0.309570 O\n0.309570 0.500035 0.119424 O\n0.119424 0.309570 0.500035 O\n0.941195 0.086359 0.737336 O\n0.990513 0.194096 0.387457 O\n0.762960 0.415591 0.564378 O\n0.737336 0.941195 0.086359 O\n0.564378 0.762960 0.415591 O\n0.808678 0.619045 0.000506 O\n0.415591 0.564378 0.762960 O\n0.908511 0.265463 0.056582 O\n0.619045 0.000506 0.808678 O\n0.387457 0.990513 0.194096 O\n0.086359 0.737336 0.941195 O\n0.583414 0.444243 0.235758 O\n0.194096 0.387457 0.990513 O\n0.444243 0.235758 0.583414 O\n0.265463 0.056582 0.908511 O\n0.235758 0.583414 0.444243 O\n0.000506 0.808678 0.619045 O\n0.056582 0.908511 0.265463 O\n0.882512 0.686467 0.503721 O\n0.686467 0.503721 0.882512 O\n0.503721 0.882512 0.686467 O\n",
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"formula_full": "Ti3 Mn2 V1 P6 O24",
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"spacegroup": 146
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{
"id": "mp-28628",
"created_at": "2022-09-04T14:44:16.430092Z",
"structure_string": "Li6 Fe2 N4\n1.0\n-2.332541 2.400950 4.757399\n2.332541 -2.400950 4.757399\n2.332541 2.400950 -4.757399\nLi Fe N\n6 2 4\ndirect\n0.500000 0.250000 0.750000 Li\n0.500000 0.750000 0.250000 Li\n0.742551 0.992551 0.250000 Li\n0.257449 0.507449 0.250000 Li\n0.742551 0.492551 0.750000 Li\n0.257449 0.007449 0.750000 Li\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.750000 Fe\n0.666264 0.886243 0.780021 N\n0.893779 0.613757 0.280022 N\n0.333736 0.113757 0.219978 N\n0.106221 0.386243 0.719978 N\n",
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{
"id": "mp-752474",
"created_at": "2022-09-04T14:44:17.399778Z",
"structure_string": "Nb1 O1 F2\n1.0\n-1.704894 1.944452 4.749030\n1.704894 -1.944452 4.749030\n1.704894 1.944452 -4.749030\nNb O F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 O\n0.133552 0.633552 0.500000 F\n0.866448 0.366448 0.500000 F\n",
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{
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{
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{
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{
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"id": "mp-1076761",
"created_at": "2022-09-04T14:44:17.406942Z",
"structure_string": "Sr24 Ca8 Fe32 O80\n1.0\n0.004408 -0.013246 11.159865\n11.535419 0.005659 0.004527\n-5.762169 15.514097 -5.600948\nSr Ca Fe O\n24 8 32 80\ndirect\n0.306109 0.063654 0.608525 Sr\n0.305996 0.563914 0.608956 Sr\n0.806313 0.064283 0.609252 Sr\n0.806918 0.564104 0.610262 Sr\n0.196620 0.435439 0.390211 Sr\n0.196947 0.436655 0.892564 Sr\n0.196151 0.935394 0.389114 Sr\n0.696377 0.435649 0.389543 Sr\n0.698174 0.437203 0.892637 Sr\n0.696624 0.935372 0.390189 Sr\n0.697915 0.935955 0.892625 Sr\n0.056011 0.293506 0.109404 Sr\n0.056431 0.294793 0.609069 Sr\n0.056657 0.795900 0.610224 Sr\n0.555865 0.294844 0.608484 Sr\n0.555340 0.794342 0.109224 Sr\n0.556132 0.795148 0.608795 Sr\n0.445906 0.203520 0.388455 Sr\n0.447231 0.205623 0.892682 Sr\n0.445514 0.703694 0.388575 Sr\n0.446702 0.705993 0.892445 Sr\n0.945474 0.203652 0.388483 Sr\n0.947680 0.205593 0.892485 Sr\n0.946082 0.703654 0.388820 Sr\n0.303490 0.066354 0.104298 Ca\n0.303357 0.566895 0.105303 Ca\n0.803294 0.066582 0.105080 Ca\n0.803685 0.567198 0.105382 Ca\n0.199489 0.934241 0.896403 Ca\n0.054778 0.788127 0.104796 Ca\n0.554991 0.288393 0.105853 Ca\n0.950384 0.712321 0.896253 Ca\n0.007381 0.999774 0.002836 Fe\n0.004228 0.999687 0.499701 Fe\n0.006211 0.502834 0.002786 Fe\n0.003644 0.500234 0.499915 Fe\n0.506020 0.002163 0.003019 Fe\n0.503904 0.999976 0.499681 Fe\n0.507307 0.501289 0.004831 Fe\n0.504467 0.500137 0.499847 Fe\n0.257139 0.250843 0.002997 Fe\n0.253813 0.249531 0.499582 Fe\n0.254504 0.751678 0.002124 Fe\n0.253601 0.749878 0.499772 Fe\n0.755857 0.252062 0.003895 Fe\n0.754049 0.250177 0.499812 Fe\n0.758266 0.751492 0.002973 Fe\n0.754217 0.749497 0.499956 Fe\n0.103875 0.085552 0.245580 Fe\n0.108984 0.088982 0.752805 Fe\n0.104621 0.590740 0.246913 Fe\n0.106710 0.594639 0.752836 Fe\n0.604530 0.090630 0.247150 Fe\n0.607978 0.090168 0.750933 Fe\n0.603839 0.585671 0.245980 Fe\n0.609956 0.591181 0.751177 Fe\n0.356904 0.409227 0.246777 Fe\n0.357991 0.410645 0.751086 Fe\n0.352217 0.908254 0.245538 Fe\n0.356417 0.910212 0.752415 Fe\n0.852534 0.408359 0.245777 Fe\n0.859102 0.413663 0.752601 Fe\n0.857076 0.909360 0.246825 Fe\n0.860267 0.907859 0.751631 Fe\n0.123567 0.121768 0.490555 O\n0.127531 0.116765 0.988980 O\n0.123575 0.621744 0.490759 O\n0.121851 0.625106 0.990075 O\n0.623897 0.121916 0.490619 O\n0.625376 0.124283 0.993757 O\n0.623914 0.621723 0.490539 O\n0.627447 0.621578 0.992562 O\n0.138268 0.382625 0.013956 O\n0.132554 0.377840 0.508438 O\n0.135655 0.879065 0.012489 O\n0.132805 0.877933 0.508789 O\n0.636845 0.380455 0.015880 O\n0.633078 0.378165 0.508812 O\n0.638675 0.882526 0.013785 O\n0.632652 0.877764 0.508339 O\n0.373638 0.118797 0.490227 O\n0.373956 0.118085 0.991435 O\n0.373689 0.619150 0.490572 O\n0.373366 0.618085 0.992049 O\n0.874039 0.119106 0.490839 O\n0.874621 0.117485 0.992012 O\n0.874010 0.619090 0.490615 O\n0.878146 0.622430 0.991232 O\n0.388072 0.383200 0.016301 O\n0.382623 0.380353 0.508146 O\n0.381669 0.886589 0.012252 O\n0.382837 0.880441 0.508344 O\n0.883594 0.386880 0.013912 O\n0.882912 0.380656 0.508429 O\n0.889041 0.881111 0.014069 O\n0.882855 0.880396 0.508359 O\n0.088578 0.098373 0.138770 O\n0.083333 0.094410 0.641505 O\n0.087097 0.605095 0.139586 O\n0.079825 0.596244 0.640767 O\n0.586354 0.104827 0.139905 O\n0.581724 0.096146 0.640105 O\n0.588021 0.599732 0.139485 O\n0.581906 0.596417 0.639970 O\n0.441678 0.405408 0.358516 O\n0.442574 0.403150 0.861448 O\n0.439058 0.905709 0.357671 O\n0.445272 0.903409 0.862069 O\n0.939093 0.405765 0.357773 O\n0.942645 0.401365 0.861441 O\n0.941728 0.905469 0.358665 O\n0.945584 0.895114 0.860668 O\n0.334940 0.282991 0.140396 O\n0.331468 0.294002 0.640241 O\n0.332535 0.782596 0.139714 O\n0.330002 0.794709 0.640987 O\n0.833975 0.282305 0.140363 O\n0.833804 0.296964 0.641383 O\n0.836319 0.783535 0.140700 O\n0.831980 0.793358 0.639840 O\n0.188955 0.201794 0.357507 O\n0.193195 0.210060 0.861479 O\n0.188376 0.705120 0.358927 O\n0.193894 0.716076 0.861219 O\n0.688584 0.205254 0.359092 O\n0.692310 0.207572 0.861526 O\n0.689120 0.701837 0.357616 O\n0.697528 0.707451 0.861484 O\n0.427620 0.056549 0.240350 O\n0.435749 0.058660 0.750885 O\n0.427441 0.558611 0.240870 O\n0.437810 0.560015 0.751367 O\n0.927558 0.058763 0.240869 O\n0.936267 0.058689 0.751475 O\n0.927797 0.556697 0.240499 O\n0.936637 0.568788 0.758791 O\n0.185540 0.442268 0.248609 O\n0.186277 0.444568 0.751593 O\n0.176413 0.931449 0.241784 O\n0.186047 0.939728 0.758531 O\n0.676580 0.431525 0.241892 O\n0.685836 0.440309 0.750438 O\n0.685645 0.942210 0.248642 O\n0.688329 0.941413 0.751319 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.566136215310208,
"density_atomic": 0.07211916307653368,
"volume": 1996.6953838217112,
"volume_molar": 8.35026434459484,
"formula_full": "Sr24 Ca8 Fe32 O80",
"formula_reduced": "Sr3Ca(Fe2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -1065.95575431,
"energy_per_atom": -7.402470516041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.80375431,
"band_gap": 0.7409999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.7345242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.419000Z",
"spacegroup": 1
},
{
"id": "mp-766458",
"created_at": "2022-09-04T14:44:16.495084Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n11.324906 0.000000 0.000000\n0.000000 5.275856 0.000000\n0.000000 0.142850 5.959250\nLi Fe Si O\n4 4 4 16\ndirect\n0.670592 0.055660 0.243859 Li\n0.170592 0.944340 0.756141 Li\n0.328992 0.568837 0.221059 Li\n0.828992 0.431163 0.778941 Li\n0.423423 0.079118 0.995404 Fe\n0.923423 0.920882 0.004596 Fe\n0.076973 0.568724 0.487930 Fe\n0.576973 0.431276 0.512070 Fe\n0.916979 0.070520 0.500477 Si\n0.416979 0.929480 0.499523 Si\n0.583385 0.573236 0.008399 Si\n0.083385 0.426764 0.991601 Si\n0.065008 0.117183 0.973972 O\n0.545135 0.077224 0.499113 O\n0.842340 0.009744 0.734571 O\n0.341287 0.001878 0.725416 O\n0.841287 0.998122 0.274584 O\n0.342340 0.990256 0.265429 O\n0.045135 0.922776 0.500887 O\n0.565008 0.882817 0.026028 O\n0.436990 0.619345 0.490994 O\n0.156096 0.539876 0.770797 O\n0.951684 0.564772 0.994230 O\n0.659162 0.502933 0.781705 O\n0.159162 0.497067 0.218295 O\n0.451684 0.435228 0.005770 O\n0.656096 0.460124 0.229203 O\n0.936990 0.380655 0.509006 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.889047743326988,
"density_atomic": 0.07863916381693672,
"volume": 356.0566852564824,
"volume_molar": 7.65794098983412,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.778557,
"energy_per_atom": -7.563519892857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.762557,
"band_gap": 2.4367,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.618000Z",
"spacegroup": 4
}
]
}