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{
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{
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"structure_string": "Ca28 Mn4 N24\n1.0\n11.015636 0.000000 0.000000\n0.000000 6.269452 0.000000\n0.000000 0.000000 12.970682\nCa Mn N\n28 4 24\ndirect\n0.036618 0.731777 0.977602 Ca\n0.463382 0.768223 0.477602 Ca\n0.536618 0.768223 0.022398 Ca\n0.963382 0.731777 0.522398 Ca\n0.963382 0.268223 0.022398 Ca\n0.536618 0.231777 0.522398 Ca\n0.463382 0.231777 0.977602 Ca\n0.036618 0.268223 0.477602 Ca\n0.225526 0.858744 0.624503 Ca\n0.274474 0.641256 0.124503 Ca\n0.725526 0.641256 0.375497 Ca\n0.774474 0.858744 0.875497 Ca\n0.774474 0.141256 0.375497 Ca\n0.725526 0.358744 0.875497 Ca\n0.274474 0.358744 0.624503 Ca\n0.225526 0.141256 0.124503 Ca\n0.293272 0.609856 0.877955 Ca\n0.206728 0.890144 0.377955 Ca\n0.793272 0.890144 0.122045 Ca\n0.706728 0.609856 0.622045 Ca\n0.706728 0.390144 0.122045 Ca\n0.793272 0.109856 0.622045 Ca\n0.206728 0.109856 0.877955 Ca\n0.293272 0.390144 0.377955 Ca\n0.000000 0.437050 0.750000 Ca\n0.500000 0.062950 0.250000 Ca\n0.000000 0.562950 0.250000 Ca\n0.500000 0.937050 0.750000 Ca\n0.000000 0.930998 0.750000 Mn\n0.500000 0.569002 0.250000 Mn\n0.000000 0.069002 0.250000 Mn\n0.500000 0.430998 0.750000 Mn\n0.126049 0.762310 0.790394 N\n0.373951 0.737690 0.290394 N\n0.626049 0.737690 0.209606 N\n0.873951 0.762310 0.709606 N\n0.873951 0.237690 0.209606 N\n0.626049 0.262310 0.709606 N\n0.373951 0.262310 0.790394 N\n0.126049 0.237690 0.290394 N\n0.166184 0.590542 0.502513 N\n0.333816 0.909458 0.002513 N\n0.666184 0.909458 0.497487 N\n0.833816 0.590542 0.997487 N\n0.833816 0.409458 0.497487 N\n0.666184 0.090542 0.997487 N\n0.333816 0.090542 0.502513 N\n0.166184 0.409458 0.002513 N\n0.454430 0.597796 0.643087 N\n0.045570 0.902204 0.143087 N\n0.954430 0.902204 0.356913 N\n0.545570 0.597796 0.856913 N\n0.545570 0.402204 0.356913 N\n0.954430 0.097796 0.856913 N\n0.045570 0.097796 0.643087 N\n0.454430 0.402204 0.143087 N\n",
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{
"id": "mp-8866",
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"structure_string": "La20 Se38\n1.0\n9.504438 0.000000 0.000000\n0.000000 9.504438 0.000000\n0.000000 0.000000 17.221018\nLa Se\n20 38\ndirect\n0.000000 0.500000 0.865638 La\n0.000000 0.500000 0.365638 La\n0.500000 0.000000 0.634362 La\n0.500000 0.000000 0.134362 La\n0.303503 0.398717 0.646115 La\n0.101283 0.803503 0.146115 La\n0.898717 0.196497 0.146115 La\n0.696497 0.601283 0.646115 La\n0.196497 0.101283 0.853885 La\n0.398717 0.696497 0.353885 La\n0.601283 0.303503 0.353885 La\n0.803503 0.898717 0.853885 La\n0.206164 0.096910 0.369691 La\n0.403090 0.706164 0.869691 La\n0.596910 0.293836 0.869691 La\n0.793836 0.903090 0.369691 La\n0.293836 0.403090 0.130309 La\n0.096910 0.793836 0.630309 La\n0.903090 0.206164 0.630309 La\n0.706164 0.596910 0.130309 La\n0.500000 0.000000 0.815913 Se\n0.500000 0.000000 0.315913 Se\n0.000000 0.500000 0.684087 Se\n0.000000 0.500000 0.184087 Se\n0.600858 0.302474 0.686115 Se\n0.197526 0.100858 0.186115 Se\n0.802474 0.899142 0.186115 Se\n0.399142 0.697526 0.686115 Se\n0.899142 0.197526 0.813885 Se\n0.302474 0.399142 0.313885 Se\n0.697526 0.600858 0.313885 Se\n0.100858 0.802474 0.813885 Se\n0.201562 0.097864 0.676759 Se\n0.402136 0.701562 0.176759 Se\n0.597864 0.298438 0.176759 Se\n0.798438 0.902136 0.676759 Se\n0.298438 0.402136 0.823241 Se\n0.097864 0.798438 0.323241 Se\n0.902136 0.201562 0.323241 Se\n0.701562 0.597864 0.823241 Se\n0.635700 0.819028 0.998992 Se\n0.680972 0.135700 0.498992 Se\n0.319028 0.864300 0.498992 Se\n0.364300 0.180972 0.998992 Se\n0.864300 0.680972 0.501008 Se\n0.819028 0.364300 0.001008 Se\n0.180972 0.635700 0.001008 Se\n0.135700 0.319028 0.501008 Se\n0.720837 0.075238 0.000402 Se\n0.424762 0.220837 0.500402 Se\n0.575238 0.779163 0.500402 Se\n0.279163 0.924762 0.000402 Se\n0.779163 0.424762 0.499598 Se\n0.075238 0.279163 0.999598 Se\n0.924762 0.720837 0.999598 Se\n0.220837 0.575238 0.499598 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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"formula_full": "La20 Se38",
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{
"id": "mp-705333",
"created_at": "2022-09-04T14:44:14.793777Z",
"structure_string": "Li4 Mo4 P8 O32\n1.0\n5.298623 0.000000 0.000000\n0.000000 10.899624 0.000000\n0.000000 0.000000 11.469793\nLi Mo P O\n4 4 8 32\ndirect\n0.245700 0.233546 0.393752 Li\n0.745700 0.266454 0.606248 Li\n0.754300 0.733546 0.106248 Li\n0.254300 0.766454 0.893752 Li\n0.263804 0.594699 0.646719 Mo\n0.763804 0.905301 0.353281 Mo\n0.736196 0.094699 0.853281 Mo\n0.236196 0.405301 0.146719 Mo\n0.240008 0.139670 0.668635 P\n0.740848 0.409071 0.957029 P\n0.740008 0.360330 0.331365 P\n0.759152 0.590929 0.457029 P\n0.759992 0.639670 0.831365 P\n0.259152 0.909071 0.542971 P\n0.240848 0.090929 0.042971 P\n0.259992 0.860330 0.168635 P\n0.742826 0.723456 0.419572 O\n0.256158 0.546056 0.211408 O\n0.750604 0.509710 0.339036 O\n0.476870 0.328970 0.279914 O\n0.243842 0.453944 0.711408 O\n0.242826 0.776544 0.580428 O\n0.523130 0.828970 0.220086 O\n0.955354 0.327404 0.246384 O\n0.283328 0.197898 0.552598 O\n0.783328 0.302102 0.447402 O\n0.023130 0.671030 0.779914 O\n0.007227 0.557639 0.517368 O\n0.716672 0.697898 0.947402 O\n0.757174 0.276544 0.919572 O\n0.249396 0.009710 0.160964 O\n0.756158 0.953944 0.788592 O\n0.455354 0.172596 0.753616 O\n0.969291 0.453029 0.027738 O\n0.992773 0.057639 0.982632 O\n0.216672 0.802102 0.052598 O\n0.250604 0.990290 0.660964 O\n0.492773 0.442361 0.017368 O\n0.507227 0.942361 0.482632 O\n0.530709 0.546971 0.527738 O\n0.257174 0.223456 0.080428 O\n0.544646 0.672596 0.746384 O\n0.749396 0.490290 0.839036 O\n0.469291 0.046971 0.972262 O\n0.044646 0.827404 0.253616 O\n0.030709 0.953029 0.472262 O\n0.743842 0.046056 0.288592 O\n0.976870 0.171030 0.720086 O\n",
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{
"id": "mp-569378",
"created_at": "2022-09-04T14:40:04.943826Z",
"structure_string": "Rb12 Ta8 Ag4 Se48\n1.0\n14.312933 0.000000 0.000000\n0.000000 10.031882 0.000000\n0.000000 8.532877 15.951157\nRb Ta Ag Se\n12 8 4 48\ndirect\n0.585229 0.350263 0.723257 Rb\n0.914771 0.350263 0.223257 Rb\n0.414771 0.649737 0.276743 Rb\n0.085229 0.649737 0.776743 Rb\n0.914674 0.720407 0.505236 Rb\n0.393980 0.837964 0.657249 Rb\n0.106020 0.837964 0.157249 Rb\n0.414674 0.279593 0.994764 Rb\n0.606020 0.162036 0.342751 Rb\n0.893980 0.162036 0.842751 Rb\n0.085326 0.279593 0.494764 Rb\n0.585326 0.720407 0.005236 Rb\n0.778649 0.714254 0.272699 Ta\n0.721351 0.714254 0.772699 Ta\n0.221735 0.922377 0.419687 Ta\n0.221351 0.285746 0.727301 Ta\n0.278265 0.922377 0.919687 Ta\n0.721735 0.077623 0.080313 Ta\n0.278649 0.285746 0.227301 Ta\n0.778265 0.077623 0.580313 Ta\n0.673194 0.382160 0.919187 Ag\n0.326806 0.617840 0.080813 Ag\n0.826806 0.382160 0.419187 Ag\n0.173194 0.617840 0.580813 Ag\n0.183828 0.010681 0.757731 Se\n0.724288 0.828587 0.365317 Se\n0.787267 0.573603 0.695757 Se\n0.212733 0.426397 0.304243 Se\n0.884473 0.850685 0.674584 Se\n0.115527 0.149315 0.325416 Se\n0.333393 0.155426 0.391510 Se\n0.316172 0.010681 0.257731 Se\n0.924208 0.099763 0.660010 Se\n0.775712 0.828587 0.865317 Se\n0.836717 0.106542 0.446123 Se\n0.712733 0.573603 0.195757 Se\n0.372896 0.515581 0.497813 Se\n0.275712 0.171413 0.634683 Se\n0.065908 0.396926 0.675801 Se\n0.816172 0.989319 0.242269 Se\n0.224288 0.171413 0.134683 Se\n0.833393 0.844574 0.108490 Se\n0.768501 0.348634 0.571855 Se\n0.565908 0.603074 0.824199 Se\n0.615527 0.850685 0.174584 Se\n0.163283 0.893458 0.553877 Se\n0.627104 0.484419 0.502187 Se\n0.872896 0.484419 0.002187 Se\n0.098794 0.901800 0.936004 Se\n0.575792 0.099763 0.160010 Se\n0.268501 0.651366 0.928145 Se\n0.384473 0.149315 0.825416 Se\n0.934092 0.603074 0.324199 Se\n0.849082 0.506436 0.859748 Se\n0.901206 0.098200 0.063996 Se\n0.666607 0.844574 0.608490 Se\n0.731499 0.348634 0.071855 Se\n0.434092 0.396926 0.175801 Se\n0.663283 0.106542 0.946123 Se\n0.598794 0.098200 0.563996 Se\n0.650918 0.506436 0.359748 Se\n0.127104 0.515581 0.997813 Se\n0.349082 0.493564 0.640252 Se\n0.231499 0.651366 0.428145 Se\n0.166607 0.155426 0.891510 Se\n0.424208 0.900237 0.839990 Se\n0.075792 0.900237 0.339990 Se\n0.401206 0.901800 0.436004 Se\n0.287267 0.426397 0.804243 Se\n0.336717 0.893458 0.053877 Se\n0.150918 0.493564 0.140252 Se\n0.683828 0.989319 0.742269 Se\n",
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"formula_full": "Rb12 Ta8 Ag4 Se48",
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{
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"structure_string": "Nd2 Mo16 O28\n1.0\n5.407883 -6.199372 0.000000\n5.407883 6.199372 0.000000\n0.000000 0.000000 9.412867\nNd Mo O\n2 16 28\ndirect\n0.456781 0.543219 0.000000 Nd\n0.956781 0.043219 0.500000 Nd\n0.238262 0.899074 0.854479 Mo\n0.460686 0.884235 0.370924 Mo\n0.115765 0.539314 0.629076 Mo\n0.960686 0.384235 0.129076 Mo\n0.615765 0.039314 0.870924 Mo\n0.335921 0.494235 0.356843 Mo\n0.505765 0.664079 0.643157 Mo\n0.835921 0.994235 0.143157 Mo\n0.005765 0.164079 0.856843 Mo\n0.100926 0.761738 0.145521 Mo\n0.365913 0.260515 0.627146 Mo\n0.239485 0.134087 0.127146 Mo\n0.865913 0.760515 0.872854 Mo\n0.600926 0.261738 0.354479 Mo\n0.738262 0.399074 0.645521 Mo\n0.739485 0.634087 0.372854 Mo\n0.258443 0.941477 0.253336 O\n0.308929 0.691071 0.500000 O\n0.808929 0.191071 0.000000 O\n0.780687 0.219313 0.500000 O\n0.280687 0.719313 0.000000 O\n0.663885 0.815717 0.497108 O\n0.184283 0.336115 0.502892 O\n0.163885 0.315717 0.002892 O\n0.684283 0.836115 0.997108 O\n0.518121 0.666294 0.253600 O\n0.333706 0.481879 0.746400 O\n0.018121 0.166294 0.246400 O\n0.833706 0.981879 0.753600 O\n0.912724 0.823040 0.292855 O\n0.176960 0.087276 0.707145 O\n0.412724 0.323040 0.207145 O\n0.451047 0.864408 0.758333 O\n0.135592 0.548953 0.241667 O\n0.951047 0.364408 0.741667 O\n0.635592 0.048953 0.258333 O\n0.558523 0.241557 0.753336 O\n0.758443 0.441477 0.246664 O\n0.058523 0.741557 0.746664 O\n0.676960 0.587276 0.792855 O\n0.391350 0.072362 0.980277 O\n0.927638 0.608650 0.019723 O\n0.891350 0.572362 0.519723 O\n0.427638 0.108650 0.480277 O\n",
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"id": "mp-1049243",
"created_at": "2022-09-04T14:45:24.589929Z",
"structure_string": "Zn4 Cu8 P8 O36\n1.0\n6.126796 0.000000 0.000000\n0.000000 7.086261 0.000000\n0.000000 0.000000 14.760077\nZn Cu P O\n4 8 8 36\ndirect\n0.250000 0.898746 0.221471 Zn\n0.250000 0.601254 0.721471 Zn\n0.750000 0.398746 0.278529 Zn\n0.750000 0.101254 0.778529 Zn\n0.250000 0.354968 0.119363 Cu\n0.750000 0.645032 0.880637 Cu\n0.750000 0.854968 0.380637 Cu\n0.250000 0.145032 0.619363 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.367697 0.070293 P\n0.250000 0.632303 0.929707 P\n0.250000 0.867697 0.429707 P\n0.750000 0.132303 0.570293 P\n0.250000 0.380786 0.296978 P\n0.250000 0.119214 0.796978 P\n0.750000 0.880786 0.203022 P\n0.750000 0.619214 0.703022 P\n0.963514 0.614328 0.646439 O\n0.463514 0.385672 0.353561 O\n0.036486 0.114328 0.853561 O\n0.536486 0.885672 0.146439 O\n0.036486 0.385672 0.353561 O\n0.536486 0.614328 0.646439 O\n0.963514 0.885672 0.146439 O\n0.463514 0.114328 0.853561 O\n0.750000 0.328080 0.521128 O\n0.250000 0.671920 0.478872 O\n0.250000 0.828080 0.978872 O\n0.750000 0.171920 0.021128 O\n0.250000 0.127709 0.047132 O\n0.750000 0.872291 0.952868 O\n0.750000 0.627709 0.452868 O\n0.250000 0.372291 0.547132 O\n0.250000 0.197307 0.236636 O\n0.750000 0.802693 0.763364 O\n0.750000 0.697307 0.263364 O\n0.250000 0.302693 0.736636 O\n0.561097 0.127728 0.640295 O\n0.061097 0.872272 0.359705 O\n0.438903 0.627728 0.859705 O\n0.938903 0.372272 0.140295 O\n0.438903 0.872272 0.359705 O\n0.938903 0.127728 0.640295 O\n0.561097 0.372272 0.140295 O\n0.061097 0.627728 0.859705 O\n0.250000 0.473887 0.997430 O\n0.750000 0.045839 0.274206 O\n0.750000 0.454161 0.774206 O\n0.250000 0.545839 0.225794 O\n0.250000 0.026113 0.497430 O\n0.750000 0.973887 0.502570 O\n0.750000 0.526113 0.002570 O\n0.250000 0.954161 0.725794 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Zn",
"density": 4.129868637868029,
"density_atomic": 0.0873874043127011,
"volume": 640.824618152216,
"volume_molar": 6.891314380331956,
"formula_full": "Zn4 Cu8 P8 O36",
"formula_reduced": "ZnCu2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -361.22786682,
"energy_per_atom": -6.450497621785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.49586682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0170029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.857000Z",
"spacegroup": 62
}
]
}