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{
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{
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{
"id": "mp-1227648",
"created_at": "2022-09-04T14:39:12.608108Z",
"structure_string": "Ca1 In6 Cu6\n1.0\n-2.783642 4.608040 4.650092\n2.783642 -4.608040 4.650092\n2.783642 4.608040 -4.650092\nCa In Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.661508 0.000000 0.661508 In\n0.338492 0.000000 0.338492 In\n0.657487 0.657487 0.000000 In\n0.342513 0.342513 0.000000 In\n0.184252 0.684252 0.500000 In\n0.815748 0.315748 0.500000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.236497 0.500000 0.736497 Cu\n0.763503 0.500000 0.263503 Cu\n",
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{
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"structure_string": "V4 Ni4 P8 O36\n1.0\n6.276206 0.000000 0.000000\n0.000000 7.817096 0.000000\n0.000000 0.000000 13.928293\nV Ni P O\n4 4 8 36\ndirect\n0.750000 0.844626 0.380614 V\n0.250000 0.155374 0.619386 V\n0.250000 0.344626 0.119386 V\n0.750000 0.655374 0.880614 V\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.250000 0.849112 0.440177 P\n0.750000 0.150888 0.559823 P\n0.750000 0.349112 0.059823 P\n0.250000 0.650888 0.940177 P\n0.750000 0.890245 0.189552 P\n0.250000 0.109755 0.810448 P\n0.250000 0.390245 0.310448 P\n0.750000 0.609755 0.689552 P\n0.047574 0.106738 0.871674 O\n0.547574 0.893262 0.128326 O\n0.952426 0.606738 0.628326 O\n0.452426 0.393262 0.371674 O\n0.952426 0.893262 0.128326 O\n0.452426 0.106738 0.871674 O\n0.047574 0.393262 0.371674 O\n0.547574 0.606738 0.628326 O\n0.250000 0.834194 0.980624 O\n0.750000 0.165806 0.019376 O\n0.750000 0.334194 0.519376 O\n0.250000 0.665806 0.480624 O\n0.750000 0.659435 0.444036 O\n0.250000 0.340565 0.555964 O\n0.250000 0.159435 0.055964 O\n0.750000 0.840565 0.944036 O\n0.750000 0.728951 0.258618 O\n0.250000 0.271049 0.741382 O\n0.250000 0.228951 0.241382 O\n0.750000 0.771049 0.758618 O\n0.448874 0.628196 0.875677 O\n0.948874 0.371804 0.124323 O\n0.551126 0.128196 0.624323 O\n0.051126 0.871804 0.375677 O\n0.551126 0.371804 0.124323 O\n0.051126 0.628196 0.875677 O\n0.448874 0.871804 0.375677 O\n0.948874 0.128196 0.624323 O\n0.750000 0.466895 0.768242 O\n0.250000 0.533105 0.231758 O\n0.250000 0.966895 0.731758 O\n0.750000 0.033105 0.268242 O\n0.750000 0.487160 0.981348 O\n0.250000 0.512840 0.018652 O\n0.250000 0.987160 0.518652 O\n0.750000 0.012840 0.481348 O\n",
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"formula_full": "V4 Ni4 P8 O36",
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{
"id": "mp-560590",
"created_at": "2022-09-04T14:39:12.616734Z",
"structure_string": "Nd4 Mo2 Se4 O20\n1.0\n5.456852 0.000000 0.000000\n2.390802 6.547513 0.000000\n1.400309 0.533928 12.675736\nNd Mo Se O\n4 2 4 20\ndirect\n0.914491 0.113214 0.647762 Nd\n0.832107 0.303432 0.952460 Nd\n0.167893 0.696568 0.047540 Nd\n0.085509 0.886786 0.352238 Nd\n0.636479 0.722319 0.558847 Mo\n0.363521 0.277681 0.441153 Mo\n0.394498 0.102904 0.131210 Se\n0.738268 0.576903 0.223069 Se\n0.261732 0.423097 0.776931 Se\n0.605502 0.897096 0.868790 Se\n0.819268 0.835304 0.758122 O\n0.412808 0.717977 0.202595 O\n0.142558 0.491898 0.904911 O\n0.853090 0.875295 0.529965 O\n0.173365 0.526119 0.394012 O\n0.479142 0.286572 0.566123 O\n0.644871 0.158343 0.353095 O\n0.561150 0.667302 0.919072 O\n0.438850 0.332698 0.080928 O\n0.183239 0.058301 0.044906 O\n0.587192 0.282023 0.797405 O\n0.180732 0.164696 0.241878 O\n0.118948 0.232715 0.780263 O\n0.857442 0.508102 0.095089 O\n0.881052 0.767285 0.219737 O\n0.816761 0.941699 0.955094 O\n0.826635 0.473881 0.605988 O\n0.520858 0.713428 0.433877 O\n0.146910 0.124705 0.470035 O\n0.355129 0.841657 0.646905 O\n",
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"formula_full": "Nd4 Mo2 Se4 O20",
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{
"id": "mp-1184419",
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"structure_string": "Eu2 Au6\n1.0\n3.268458 -5.661135 0.000000\n3.268458 5.661135 0.000000\n0.000000 0.000000 4.910395\nEu Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.152103 0.304206 0.250000 Au\n0.695794 0.847897 0.250000 Au\n0.152103 0.847897 0.250000 Au\n0.847897 0.695794 0.750000 Au\n0.304206 0.152103 0.750000 Au\n0.847897 0.152103 0.750000 Au\n",
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{
"id": "mp-774482",
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"structure_string": "K4 Li4 Ti8 P8 O40\n1.0\n6.508640 0.000000 0.000000\n0.000000 10.616126 0.000000\n0.000000 0.000000 12.835589\nK Li Ti P O\n4 4 8 8 40\ndirect\n0.635712 0.099713 0.091280 K\n0.135712 0.599713 0.408720 K\n0.864288 0.099713 0.591280 K\n0.364288 0.599713 0.908720 K\n0.069887 0.993901 0.106347 Li\n0.569887 0.493901 0.393653 Li\n0.430113 0.993901 0.606347 Li\n0.930113 0.493901 0.893653 Li\n0.998295 0.512918 0.133679 Ti\n0.746936 0.763947 0.247568 Ti\n0.246936 0.263947 0.252432 Ti\n0.498295 0.012918 0.366321 Ti\n0.501705 0.512918 0.633679 Ti\n0.753064 0.763947 0.747568 Ti\n0.253064 0.263947 0.752432 Ti\n0.001705 0.012918 0.866321 Ti\n0.842582 0.761165 0.998773 P\n0.501300 0.512266 0.183436 P\n0.001300 0.012266 0.316564 P\n0.342582 0.261165 0.501227 P\n0.657418 0.761165 0.498773 P\n0.998700 0.512266 0.683436 P\n0.498700 0.012266 0.816564 P\n0.157418 0.261165 0.001227 P\n0.975294 0.638963 0.002386 O\n0.023696 0.381913 0.006329 O\n0.300509 0.248757 0.097755 O\n0.703074 0.773926 0.096670 O\n0.690213 0.486167 0.114383 O\n0.311835 0.540093 0.115779 O\n0.045628 0.387401 0.225986 O\n0.958365 0.640034 0.224363 O\n0.044373 0.122423 0.237726 O\n0.961641 0.900432 0.239066 O\n0.461641 0.400432 0.260934 O\n0.544373 0.622423 0.262274 O\n0.458365 0.140034 0.275637 O\n0.545628 0.887401 0.274014 O\n0.811835 0.040093 0.384221 O\n0.190213 0.986167 0.385617 O\n0.203074 0.273926 0.403330 O\n0.800509 0.748757 0.402245 O\n0.523696 0.881913 0.493671 O\n0.475294 0.138963 0.497614 O\n0.524706 0.638963 0.502386 O\n0.476304 0.381913 0.506329 O\n0.199491 0.248757 0.597755 O\n0.796926 0.773926 0.596670 O\n0.809787 0.486167 0.614383 O\n0.188165 0.540093 0.615779 O\n0.454372 0.387401 0.725986 O\n0.541635 0.640034 0.724363 O\n0.455627 0.122423 0.737726 O\n0.538359 0.900432 0.739066 O\n0.038359 0.400432 0.760934 O\n0.955627 0.622423 0.762274 O\n0.041635 0.140034 0.775637 O\n0.954372 0.887401 0.774014 O\n0.688165 0.040093 0.884221 O\n0.309787 0.986167 0.885617 O\n0.296926 0.273926 0.903330 O\n0.699491 0.748757 0.902245 O\n0.976304 0.881913 0.993671 O\n0.024706 0.138963 0.997614 O\n",
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{
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{
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"structure_string": "La28 Sm4 Co24 Cu8 O80\n1.0\n0.000450 0.004796 10.810828\n11.461355 0.008076 0.000320\n-5.719529 16.032915 -5.397840\nLa Sm Co Cu O\n28 4 24 8 80\ndirect\n0.302045 0.065222 0.111066 La\n0.308353 0.065276 0.610246 La\n0.307884 0.565508 0.610687 La\n0.804439 0.066354 0.610906 La\n0.805305 0.567908 0.110895 La\n0.807621 0.565391 0.611077 La\n0.197133 0.433430 0.388665 La\n0.193065 0.435444 0.890478 La\n0.197259 0.933940 0.387267 La\n0.194259 0.932697 0.888912 La\n0.696712 0.434768 0.389151 La\n0.693109 0.933387 0.388722 La\n0.694871 0.932678 0.889625 La\n0.053821 0.294797 0.111634 La\n0.057736 0.294949 0.610979 La\n0.057310 0.796482 0.610859 La\n0.560180 0.294231 0.111537 La\n0.559095 0.295960 0.613101 La\n0.553798 0.795336 0.111941 La\n0.557688 0.796041 0.610618 La\n0.447075 0.204006 0.389115 La\n0.449078 0.206608 0.889211 La\n0.445723 0.704109 0.386743 La\n0.445308 0.704457 0.888744 La\n0.945342 0.202357 0.387116 La\n0.941679 0.206046 0.888759 La\n0.946404 0.704899 0.388074 La\n0.944042 0.704398 0.889372 La\n0.300429 0.569347 0.109028 Sm\n0.802744 0.067472 0.108731 Sm\n0.693652 0.433035 0.892026 Sm\n0.053421 0.790979 0.109515 Sm\n0.004890 0.999782 0.499444 Co\n0.005486 0.499859 0.499864 Co\n0.505308 0.500021 0.499853 Co\n0.255693 0.251529 0.001377 Co\n0.255027 0.249469 0.499292 Co\n0.255533 0.750101 0.499836 Co\n0.754872 0.249720 0.499579 Co\n0.755070 0.750066 0.500110 Co\n0.105051 0.092926 0.250159 Co\n0.108918 0.096592 0.751149 Co\n0.110544 0.596777 0.251000 Co\n0.107188 0.592849 0.748209 Co\n0.610567 0.095113 0.251599 Co\n0.608816 0.095889 0.751377 Co\n0.605811 0.595443 0.250659 Co\n0.608209 0.593032 0.749536 Co\n0.357160 0.405316 0.247733 Co\n0.358755 0.404279 0.748362 Co\n0.354056 0.903735 0.247382 Co\n0.357218 0.904274 0.747936 Co\n0.859291 0.405266 0.251662 Co\n0.854884 0.404372 0.748996 Co\n0.859883 0.906564 0.249859 Co\n0.857431 0.904440 0.748290 Co\n0.003447 0.999514 0.001901 Cu\n0.002726 0.500441 0.000587 Cu\n0.503739 0.000330 0.001036 Cu\n0.503686 0.999894 0.499704 Cu\n0.503125 0.500819 0.000643 Cu\n0.253361 0.750657 0.001224 Cu\n0.753808 0.249897 0.000227 Cu\n0.753961 0.750705 0.001432 Cu\n0.120065 0.118929 0.483618 O\n0.118172 0.118968 0.985607 O\n0.119711 0.618715 0.483368 O\n0.121015 0.622900 0.991013 O\n0.620091 0.120127 0.486088 O\n0.623062 0.120705 0.989628 O\n0.620434 0.619250 0.484061 O\n0.620489 0.616256 0.984816 O\n0.135722 0.385384 0.016593 O\n0.136247 0.381185 0.515727 O\n0.131864 0.878018 0.016506 O\n0.136459 0.881119 0.515640 O\n0.632610 0.379036 0.010256 O\n0.636091 0.380612 0.515435 O\n0.636391 0.883985 0.015528 O\n0.633877 0.879704 0.513525 O\n0.370921 0.115336 0.485468 O\n0.372031 0.115242 0.985999 O\n0.370102 0.615043 0.483928 O\n0.370208 0.615802 0.989017 O\n0.870027 0.115196 0.484131 O\n0.869884 0.114833 0.990640 O\n0.870748 0.614908 0.484250 O\n0.869084 0.612694 0.985786 O\n0.385432 0.390579 0.017731 O\n0.385579 0.384056 0.514667 O\n0.382734 0.883466 0.011867 O\n0.385538 0.884152 0.513892 O\n0.880050 0.384240 0.009883 O\n0.886665 0.385055 0.515870 O\n0.886470 0.887229 0.018848 O\n0.885954 0.884476 0.515576 O\n0.101044 0.118954 0.148141 O\n0.089928 0.109031 0.641028 O\n0.106028 0.619095 0.147802 O\n0.087858 0.608488 0.639141 O\n0.606901 0.116118 0.148159 O\n0.596660 0.116539 0.646775 O\n0.602616 0.617943 0.147677 O\n0.587979 0.607727 0.639683 O\n0.447101 0.391037 0.358215 O\n0.458608 0.384416 0.852248 O\n0.447109 0.884005 0.352457 O\n0.451627 0.882502 0.852219 O\n0.948373 0.390954 0.360984 O\n0.953746 0.384354 0.853132 O\n0.950023 0.892526 0.359811 O\n0.950352 0.882531 0.852835 O\n0.339821 0.280285 0.138629 O\n0.337344 0.280856 0.638655 O\n0.346359 0.779329 0.143248 O\n0.337515 0.781553 0.638278 O\n0.845390 0.279967 0.146120 O\n0.836315 0.282250 0.639222 O\n0.856973 0.781028 0.146212 O\n0.836651 0.781342 0.638672 O\n0.197189 0.215840 0.360193 O\n0.201825 0.219057 0.862010 O\n0.198393 0.720005 0.360962 O\n0.200122 0.716357 0.854291 O\n0.698156 0.218638 0.361382 O\n0.700590 0.221361 0.856433 O\n0.697210 0.717470 0.360496 O\n0.701059 0.718800 0.854900 O\n0.420303 0.071148 0.249930 O\n0.418894 0.070841 0.749888 O\n0.414544 0.569500 0.244364 O\n0.418655 0.570952 0.749009 O\n0.913826 0.071868 0.245358 O\n0.920583 0.071077 0.750005 O\n0.921562 0.569717 0.250113 O\n0.918864 0.570026 0.749534 O\n0.170237 0.429901 0.250694 O\n0.170637 0.427947 0.750185 O\n0.163323 0.924341 0.244563 O\n0.169543 0.930205 0.749837 O\n0.669422 0.429867 0.250729 O\n0.670041 0.429981 0.755669 O\n0.671288 0.928702 0.250616 O\n0.669597 0.929186 0.749716 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.428241848508238,
"density_atomic": 0.07245712349769441,
"volume": 1987.38223446839,
"volume_molar": 8.31131636103609,
"formula_full": "La28 Sm4 Co24 Cu8 O80",
"formula_reduced": "La7SmCo6(CuO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1089.6322894,
"energy_per_atom": -7.566890898611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -995.3602894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4130068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.117000Z",
"spacegroup": 1
},
{
"id": "mp-11267",
"created_at": "2022-09-04T14:39:12.634534Z",
"structure_string": "Ba1 Hg2\n1.0\n2.614843 -4.529040 0.000000\n2.614843 4.529040 0.000000\n0.000000 0.000000 4.346182\nBa Hg\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Hg",
"density": 8.686618959940219,
"density_atomic": 0.02914282012489497,
"volume": 102.94130722912706,
"volume_molar": 20.664234738406957,
"formula_full": "Ba1 Hg2",
"formula_reduced": "BaHg2",
"formula_anonymous": "AB2",
"energy": -4.04367412,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.135000Z",
"spacegroup": 191
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
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"band_gap": 0.7248999999999999,
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"total_magnetization": 0.003935,
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"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}