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{
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{
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{
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"structure_string": "Ti4 Ag32 S24\n1.0\n7.572017 0.000000 0.000000\n0.000000 10.738465 0.000000\n0.000000 0.000000 15.349610\nTi Ag S\n4 32 24\ndirect\n0.743295 0.515079 0.627372 Ti\n0.243295 0.015079 0.872628 Ti\n0.256705 0.015079 0.372628 Ti\n0.756705 0.515079 0.127372 Ti\n0.395438 0.692847 0.417470 Ag\n0.997017 0.258273 0.480904 Ag\n0.938653 0.845195 0.080021 Ag\n0.122487 0.689595 0.273238 Ag\n0.006136 0.799049 0.728854 Ag\n0.493864 0.799049 0.228854 Ag\n0.502983 0.258273 0.980904 Ag\n0.377513 0.689595 0.773238 Ag\n0.506136 0.299049 0.771146 Ag\n0.772932 0.493482 0.377361 Ag\n0.279166 0.525935 0.050736 Ag\n0.549095 0.016209 0.735375 Ag\n0.438653 0.345195 0.419979 Ag\n0.727068 0.493482 0.877361 Ag\n0.227068 0.993482 0.622639 Ag\n0.002983 0.758273 0.519096 Ag\n0.604562 0.192847 0.582530 Ag\n0.104562 0.692847 0.917470 Ag\n0.561347 0.845195 0.580021 Ag\n0.049095 0.516209 0.764625 Ag\n0.779166 0.025935 0.449264 Ag\n0.720834 0.025935 0.949264 Ag\n0.622487 0.189595 0.226762 Ag\n0.272932 0.993482 0.122639 Ag\n0.061347 0.345195 0.919979 Ag\n0.497017 0.758273 0.019096 Ag\n0.950905 0.016209 0.235375 Ag\n0.877513 0.189595 0.726762 Ag\n0.895438 0.192847 0.082530 Ag\n0.220834 0.525935 0.550736 Ag\n0.450905 0.516209 0.264625 Ag\n0.993864 0.299049 0.271146 Ag\n0.706802 0.005294 0.120738 S\n0.486017 0.885514 0.871941 S\n0.778091 0.640500 0.006475 S\n0.206802 0.505294 0.379262 S\n0.293198 0.505294 0.879262 S\n0.238765 0.756210 0.121389 S\n0.986017 0.385514 0.628059 S\n0.013983 0.885514 0.371941 S\n0.262779 0.144028 0.253227 S\n0.793198 0.005294 0.620738 S\n0.013919 0.403791 0.122161 S\n0.721909 0.640500 0.506475 S\n0.261235 0.756210 0.621389 S\n0.761235 0.256210 0.878611 S\n0.278091 0.140500 0.493525 S\n0.738765 0.256210 0.378611 S\n0.486081 0.403791 0.622161 S\n0.986081 0.903791 0.877839 S\n0.237221 0.144028 0.753227 S\n0.221909 0.140500 0.993525 S\n0.513983 0.385514 0.128059 S\n0.513919 0.903791 0.377839 S\n0.737221 0.644028 0.746773 S\n0.762779 0.644028 0.246773 S\n",
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{
"id": "mp-1178347",
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"structure_string": "Eu4 Y8 O16\n1.0\n3.421870 0.000000 0.000000\n0.000000 10.166025 0.000000\n0.000000 0.038464 11.997708\nEu Y O\n4 8 16\ndirect\n0.750000 0.244866 0.149321 Eu\n0.250000 0.253755 0.652462 Eu\n0.750000 0.746245 0.347538 Eu\n0.250000 0.755134 0.850679 Eu\n0.750000 0.075591 0.387913 Y\n0.750000 0.078857 0.891262 Y\n0.250000 0.421295 0.391478 Y\n0.250000 0.427211 0.888214 Y\n0.750000 0.572789 0.111786 Y\n0.750000 0.578705 0.608522 Y\n0.250000 0.921143 0.108738 Y\n0.250000 0.924409 0.612087 Y\n0.250000 0.021188 0.783389 O\n0.750000 0.080239 0.577675 O\n0.250000 0.124411 0.024240 O\n0.250000 0.209994 0.323176 O\n0.750000 0.291651 0.827283 O\n0.750000 0.374072 0.523745 O\n0.250000 0.420350 0.078224 O\n0.750000 0.484452 0.285906 O\n0.250000 0.515548 0.714094 O\n0.750000 0.579650 0.921776 O\n0.250000 0.625928 0.476255 O\n0.250000 0.708349 0.172717 O\n0.750000 0.790006 0.676824 O\n0.750000 0.875589 0.975760 O\n0.250000 0.919761 0.422325 O\n0.750000 0.978812 0.216611 O\n",
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{
"id": "mp-2247",
"created_at": "2022-09-04T14:40:33.941808Z",
"structure_string": "Ag2 N6\n1.0\n-2.706668 3.182683 3.342178\n2.706668 -3.182683 3.342178\n2.706668 3.182683 -3.342178\nAg N\n2 6\ndirect\n0.750000 0.500000 0.250000 Ag\n0.250000 0.500000 0.750000 Ag\n0.906584 0.093463 0.186879 N\n0.593416 0.280294 0.686879 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.093416 0.906537 0.813121 N\n0.406584 0.719706 0.313121 N\n",
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{
"id": "mp-1192587",
"created_at": "2022-09-04T14:40:33.943749Z",
"structure_string": "Mn6 Ni2 O20\n1.0\n7.220254 -3.810944 0.000000\n7.220254 3.810944 0.000000\n5.208788 0.000000 6.286803\nMn Ni O\n6 2 20\ndirect\n0.576708 0.142042 0.282968 Mn\n0.282968 0.576708 0.142042 Mn\n0.142042 0.282968 0.576708 Mn\n0.423292 0.857958 0.717032 Mn\n0.717032 0.423292 0.857958 Mn\n0.857958 0.717032 0.423292 Mn\n0.904539 0.904539 0.904539 Ni\n0.095461 0.095461 0.095461 Ni\n0.573268 0.859091 0.426854 O\n0.426854 0.573268 0.859091 O\n0.859091 0.426854 0.573268 O\n0.426732 0.140909 0.573146 O\n0.573146 0.426732 0.140909 O\n0.140909 0.573146 0.426732 O\n0.144588 0.999297 0.705116 O\n0.705116 0.144588 0.999297 O\n0.999297 0.705116 0.144588 O\n0.855412 0.000703 0.294884 O\n0.294884 0.855412 0.000703 O\n0.000703 0.294884 0.855412 O\n0.288447 0.288447 0.288447 O\n0.711553 0.711553 0.711553 O\n0.804494 0.020936 0.696446 O\n0.696446 0.804494 0.020936 O\n0.020936 0.696446 0.804494 O\n0.195506 0.979064 0.303554 O\n0.303554 0.195506 0.979064 O\n0.979064 0.303554 0.195506 O\n",
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{
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"structure_string": "Sr3 Ca1 Si8\n1.0\n4.619902 -4.592092 0.000000\n4.619902 4.592092 0.000000\n0.055451 0.000000 6.513657\nSr Ca Si\n3 1 8\ndirect\n0.251129 0.748871 0.000000 Sr\n0.000000 0.251129 0.748871 Sr\n0.748871 0.000000 0.251129 Sr\n0.500000 0.500000 0.500000 Ca\n0.204870 0.204870 0.204870 Si\n0.546815 0.051352 0.699980 Si\n0.699980 0.546815 0.051352 Si\n0.051352 0.699980 0.546815 Si\n0.795130 0.795130 0.795130 Si\n0.300020 0.948648 0.453185 Si\n0.948648 0.453185 0.300020 Si\n0.453185 0.300020 0.948648 Si\n",
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{
"id": "mp-569487",
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"structure_string": "Sm4 Mn6 Bi12\n1.0\n4.461928 0.000000 0.000000\n0.000000 10.316556 0.000000\n0.000000 3.793664 12.779236\nSm Mn Bi\n4 6 12\ndirect\n0.250000 0.934485 0.320866 Sm\n0.750000 0.747056 0.982413 Sm\n0.750000 0.065515 0.679134 Sm\n0.250000 0.252944 0.017587 Sm\n0.250000 0.536048 0.762361 Mn\n0.250000 0.298015 0.286305 Mn\n0.250000 0.538573 0.339450 Mn\n0.750000 0.701985 0.713695 Mn\n0.750000 0.463952 0.237639 Mn\n0.750000 0.461427 0.660550 Mn\n0.250000 0.523873 0.107212 Bi\n0.750000 0.082261 0.921282 Bi\n0.750000 0.379033 0.462336 Bi\n0.250000 0.620967 0.537664 Bi\n0.250000 0.917739 0.078718 Bi\n0.750000 0.728376 0.255381 Bi\n0.250000 0.117744 0.488928 Bi\n0.750000 0.174321 0.210531 Bi\n0.250000 0.825679 0.789469 Bi\n0.750000 0.882256 0.511072 Bi\n0.750000 0.476127 0.892788 Bi\n0.250000 0.271624 0.744619 Bi\n",
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{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
"energy_per_atom": -7.492658255902778,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.49478885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.7143713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1218423",
"created_at": "2022-09-04T14:40:33.954558Z",
"structure_string": "Sr4 Hf1 Ti3 O12\n1.0\n3.994123 -7.980373 0.000000\n3.994123 7.980373 0.000000\n0.000000 0.000000 4.008481\nSr Hf Ti O\n4 1 3 12\ndirect\n0.614262 0.870819 0.500000 Sr\n0.870819 0.614262 0.500000 Sr\n0.129181 0.385738 0.500000 Sr\n0.385738 0.129181 0.500000 Sr\n0.000000 0.000000 0.000000 Hf\n0.250598 0.749402 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.749402 0.250598 0.000000 Ti\n0.374953 0.625047 0.000000 O\n0.625047 0.374953 0.000000 O\n0.870008 0.129992 0.000000 O\n0.129992 0.870008 0.000000 O\n0.500000 0.000000 0.000000 O\n0.741915 0.741915 0.000000 O\n0.000000 0.500000 0.000000 O\n0.258085 0.258085 0.000000 O\n0.252748 0.747252 0.500000 O\n0.500000 0.500000 0.500000 O\n0.747252 0.252748 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 20,
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"elements": [
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"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 5.618128834075408,
"density_atomic": 0.07826643368206908,
"volume": 255.5373876014747,
"volume_molar": 7.694410587893797,
"formula_full": "Sr4 Hf1 Ti3 O12",
"formula_reduced": "Sr4HfTi3O12",
"formula_anonymous": "AB3C4D12",
"energy": -171.74644277,
"energy_per_atom": -8.5873221385,
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"updated_at": "2021-11-28T01:35:02.721000Z",
"spacegroup": 65
},
{
"id": "mp-999207",
"created_at": "2022-09-04T14:40:34.592164Z",
"structure_string": "Sc2 Mn1 Sn1\n1.0\n0.000000 3.372686 3.372686\n3.372686 0.000000 3.372686\n3.372686 3.372686 0.000000\nSc Mn Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Sn\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Sc-Sn",
"density": 5.703883612611752,
"density_atomic": 0.05213174545275824,
"volume": 76.72867971828792,
"volume_molar": 11.551772739812176,
"formula_full": "Sc2 Mn1 Sn1",
"formula_reduced": "Sc2MnSn",
"formula_anonymous": "ABC2",
"energy": -26.55009701,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:02.479000Z",
"spacegroup": 216
},
{
"id": "mp-1029872",
"created_at": "2022-09-04T14:40:32.982266Z",
"structure_string": "Sr8 Re4 N12\n1.0\n5.689024 2.749570 0.000000\n-5.689024 2.749570 0.000000\n0.000000 1.234559 12.517909\nSr Re N\n8 4 12\ndirect\n0.979626 0.580327 0.356527 Sr\n0.419673 0.020374 0.143473 Sr\n0.020374 0.419673 0.643473 Sr\n0.580327 0.979626 0.856527 Sr\n0.124493 0.346165 0.075854 Sr\n0.653835 0.875507 0.424146 Sr\n0.875507 0.653835 0.924146 Sr\n0.346165 0.124493 0.575854 Sr\n0.714677 0.706881 0.173048 Re\n0.293119 0.285323 0.326952 Re\n0.285323 0.293119 0.826952 Re\n0.706881 0.714677 0.673048 Re\n0.374274 0.625726 0.250000 N\n0.625726 0.374274 0.750000 N\n0.863286 0.540355 0.128701 N\n0.459645 0.136714 0.371299 N\n0.136714 0.459645 0.871299 N\n0.540355 0.863286 0.628701 N\n0.825797 0.653809 0.548332 N\n0.346191 0.174203 0.951668 N\n0.174203 0.346191 0.451668 N\n0.653809 0.825797 0.048332 N\n0.002129 0.997871 0.250000 N\n0.997871 0.002129 0.750000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Re",
"N"
],
"chemical_system": "N-Re-Sr",
"density": 6.8430999482229256,
"density_atomic": 0.061283972552689185,
"volume": 391.61952139061947,
"volume_molar": 9.826616175742258,
"formula_full": "Sr8 Re4 N12",
"formula_reduced": "Sr2ReN3",
"formula_anonymous": "AB2C3",
"energy": -184.10691049,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -179.77491049,
"band_gap": 1.1997,
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"updated_at": "2021-11-28T01:34:57.012000Z",
"spacegroup": 15
}
]
}