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{
"id": "mp-1039804",
"created_at": "2022-09-04T14:47:26.914630Z",
"structure_string": "Mg30 Si1 C1 O32\n1.0\n8.540069 0.000000 0.000000\n0.000000 8.540069 0.000000\n0.000000 0.000000 8.538464\nMg Si C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253478 0.253478 0.000000 Mg\n0.746522 0.253478 0.000000 Mg\n0.253478 0.746522 0.000000 Mg\n0.746522 0.746522 0.000000 Mg\n0.250552 0.250552 0.500000 Mg\n0.749448 0.250552 0.500000 Mg\n0.250552 0.749448 0.500000 Mg\n0.749448 0.749448 0.500000 Mg\n0.251780 0.000000 0.251065 Mg\n0.748220 0.000000 0.251065 Mg\n0.251870 0.500000 0.248238 Mg\n0.748130 0.500000 0.248238 Mg\n0.251780 0.000000 0.748935 Mg\n0.748220 0.000000 0.748935 Mg\n0.251870 0.500000 0.751762 Mg\n0.748130 0.500000 0.751762 Mg\n0.000000 0.251780 0.251065 Mg\n0.500000 0.251870 0.248238 Mg\n0.000000 0.748220 0.251065 Mg\n0.500000 0.748130 0.248238 Mg\n0.000000 0.251780 0.748935 Mg\n0.500000 0.251870 0.751762 Mg\n0.000000 0.748220 0.748935 Mg\n0.500000 0.748130 0.751762 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.259182 O\n0.500000 0.000000 0.251152 O\n0.000000 0.500000 0.251152 O\n0.500000 0.500000 0.251647 O\n0.000000 0.000000 0.740818 O\n0.500000 0.000000 0.748848 O\n0.000000 0.500000 0.748848 O\n0.500000 0.500000 0.748353 O\n0.250133 0.250133 0.249046 O\n0.749867 0.250133 0.249046 O\n0.250133 0.749867 0.249046 O\n0.749867 0.749867 0.249046 O\n0.250133 0.250133 0.750954 O\n0.749867 0.250133 0.750954 O\n0.250133 0.749867 0.750954 O\n0.749867 0.749867 0.750954 O\n0.259121 0.000000 0.000000 O\n0.740879 0.000000 0.000000 O\n0.248271 0.500000 0.000000 O\n0.751729 0.500000 0.000000 O\n0.251254 0.000000 0.500000 O\n0.748746 0.000000 0.500000 O\n0.250964 0.500000 0.500000 O\n0.749036 0.500000 0.500000 O\n0.000000 0.259121 0.000000 O\n0.500000 0.248271 0.000000 O\n0.000000 0.740879 0.000000 O\n0.500000 0.751729 0.000000 O\n0.000000 0.251254 0.500000 O\n0.500000 0.250964 0.500000 O\n0.000000 0.748746 0.500000 O\n0.500000 0.749036 0.500000 O\n",
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],
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"volume": 622.7339038536451,
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"formula_full": "Mg30 Si1 C1 O32",
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"formula_anonymous": "ABC30D32",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.564000Z",
"spacegroup": 123
},
{
"id": "mp-1218394",
"created_at": "2022-09-04T14:47:27.354547Z",
"structure_string": "Sr3 Be2 B5 H1 O13\n1.0\n5.196149 4.239414 0.000000\n-5.196149 4.239414 0.000000\n0.000000 2.379389 6.177060\nSr Be B H O\n3 2 5 1 13\ndirect\n0.017209 0.592146 0.982094 Sr\n0.007597 0.007597 0.410437 Sr\n0.592146 0.017209 0.982094 Sr\n0.708255 0.427345 0.569595 Be\n0.427345 0.708255 0.569595 Be\n0.558061 0.558061 0.907444 B\n0.103927 0.566793 0.433132 B\n0.566793 0.103927 0.433132 B\n0.046755 0.046755 0.954333 B\n0.426162 0.426162 0.306691 B\n0.373905 0.373905 0.626672 H\n0.963945 0.196609 0.036499 O\n0.958744 0.958744 0.810999 O\n0.196609 0.963945 0.036499 O\n0.482850 0.482850 0.506408 O\n0.575612 0.575612 0.114123 O\n0.913308 0.586120 0.397136 O\n0.586120 0.913308 0.397136 O\n0.438664 0.672105 0.814651 O\n0.205204 0.436428 0.329260 O\n0.672725 0.186421 0.560783 O\n0.672105 0.438664 0.814651 O\n0.186421 0.672725 0.560783 O\n0.436428 0.205204 0.329260 O\n",
"nsites": 24,
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"elements": [
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"H",
"O"
],
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"density_atomic": 0.08818850909922153,
"volume": 272.14429912855684,
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"formula_full": "Sr3 Be2 B5 H1 O13",
"formula_reduced": "Sr3Be2B5HO13",
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"updated_at": "2021-11-28T01:38:09.545000Z",
"spacegroup": 8
},
{
"id": "mp-1100368",
"created_at": "2022-09-04T14:47:20.515859Z",
"structure_string": "Ca4 Sn8 S20\n1.0\n-0.013623 -0.482744 8.517770\n9.901966 0.087900 0.848560\n3.612951 9.500875 0.998559\nCa Sn S\n4 8 20\ndirect\n0.179239 0.499843 0.696816 Ca\n0.820761 0.500157 0.303184 Ca\n0.355938 0.974738 0.783475 Ca\n0.644062 0.025262 0.216525 Ca\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.241383 0.753595 0.246546 Sn\n0.758617 0.246405 0.753454 Sn\n0.873446 0.800793 0.939001 Sn\n0.126554 0.199207 0.060999 Sn\n0.367410 0.302588 0.438011 Sn\n0.632590 0.697412 0.561989 Sn\n0.337678 0.010064 0.111820 S\n0.662322 0.989936 0.888180 S\n0.156549 0.491400 0.382136 S\n0.843451 0.508600 0.617864 S\n0.074845 0.838001 0.759258 S\n0.925155 0.161999 0.240742 S\n0.450863 0.294153 0.665728 S\n0.549137 0.705847 0.334272 S\n0.122135 0.772018 0.468829 S\n0.877865 0.227982 0.531171 S\n0.946821 0.799374 0.167883 S\n0.053179 0.200626 0.832117 S\n0.705105 0.941773 0.515158 S\n0.294895 0.058227 0.484842 S\n0.386366 0.726616 0.036373 S\n0.613634 0.273384 0.963627 S\n0.570662 0.332154 0.259988 S\n0.429338 0.667846 0.740012 S\n0.204324 0.444040 0.000416 S\n0.795676 0.555960 0.999584 S\n",
"nsites": 32,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.6259285143278612,
"density_atomic": 0.0398989580840222,
"volume": 802.0259559814073,
"volume_molar": 15.093478750292496,
"formula_full": "Ca4 Sn8 S20",
"formula_reduced": "CaSn2S5",
"formula_anonymous": "AB2C5",
"energy": -156.13822955,
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"updated_at": "2021-11-28T01:38:04.690000Z",
"spacegroup": 2
},
{
"id": "mp-622901",
"created_at": "2022-09-04T14:47:28.553129Z",
"structure_string": "Co12 C26 S4 O24\n1.0\n4.700771 8.098159 0.000000\n-4.700771 8.098159 0.000000\n0.000000 7.142202 14.346705\nCo C S O\n12 26 4 24\ndirect\n0.973380 0.658883 0.350678 Co\n0.584130 0.832531 0.032610 Co\n0.444955 0.243487 0.877153 Co\n0.371300 0.103710 0.058828 Co\n0.656795 0.017846 0.062918 Co\n0.658883 0.973380 0.850678 Co\n0.103710 0.371300 0.558828 Co\n0.832531 0.584130 0.532610 Co\n0.731992 0.154505 0.881955 Co\n0.017846 0.656795 0.562918 Co\n0.154505 0.731992 0.381955 Co\n0.243487 0.444955 0.377153 Co\n0.955083 0.048244 0.853211 C\n0.257519 0.269535 0.354684 C\n0.753192 0.458939 0.522531 C\n0.180942 0.635366 0.602370 C\n0.277586 0.290689 0.097266 C\n0.098167 0.182600 0.565050 C\n0.769844 0.642468 0.036718 C\n0.911306 0.552137 0.310082 C\n0.552137 0.911306 0.810082 C\n0.805566 0.858917 0.328846 C\n0.722572 0.336585 0.896413 C\n0.056743 0.573490 0.459922 C\n0.290689 0.277586 0.597266 C\n0.182600 0.098167 0.065050 C\n0.858917 0.805566 0.828846 C\n0.458362 0.357703 0.383006 C\n0.458939 0.753192 0.022531 C\n0.269535 0.257519 0.854684 C\n0.635366 0.180942 0.102370 C\n0.868471 0.879535 0.067595 C\n0.357703 0.458362 0.883006 C\n0.573490 0.056743 0.959922 C\n0.879535 0.868471 0.567595 C\n0.336585 0.722572 0.396413 C\n0.048244 0.955083 0.353211 C\n0.642468 0.769844 0.536718 C\n0.657468 0.210220 0.757825 S\n0.210220 0.657468 0.257825 S\n0.900297 0.491450 0.663338 S\n0.491450 0.900297 0.163338 S\n0.373037 0.701258 0.016505 O\n0.101295 0.981464 0.831254 O\n0.870124 0.488304 0.279712 O\n0.991644 0.696082 0.814048 O\n0.488304 0.870124 0.779712 O\n0.891760 0.517868 0.038951 O\n0.056494 0.094258 0.070500 O\n0.416719 0.212570 0.623541 O\n0.094258 0.056494 0.570500 O\n0.459346 0.713865 0.407217 O\n0.212570 0.416719 0.123541 O\n0.623396 0.287055 0.129183 O\n0.696082 0.991644 0.314048 O\n0.701258 0.373037 0.516505 O\n0.786835 0.003844 0.570696 O\n0.713865 0.459346 0.907217 O\n0.269435 0.151249 0.340434 O\n0.598984 0.299547 0.384962 O\n0.151249 0.269435 0.840434 O\n0.517868 0.891760 0.538951 O\n0.299547 0.598984 0.884962 O\n0.287055 0.623396 0.629183 O\n0.003844 0.786835 0.070696 O\n0.981464 0.101295 0.331254 O\n",
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"elements": [
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"volume": 1092.2889957183422,
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"formula_full": "Co12 C26 S4 O24",
"formula_reduced": "Co6C13(SO6)2",
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"updated_at": "2021-11-28T01:38:10.690000Z",
"spacegroup": 9
},
{
"id": "mp-1209837",
"created_at": "2022-09-04T14:47:21.053916Z",
"structure_string": "Sr2 Ca49 Mo12 N56 O3\n1.0\n10.633694 0.000000 0.000000\n-4.271962 11.687607 0.000000\n-1.496639 -4.245445 15.367654\nSr Ca Mo N O\n2 49 12 56 3\ndirect\n0.568537 0.139977 0.659413 Sr\n0.431463 0.860023 0.340587 Sr\n0.511961 0.449923 0.199961 Ca\n0.488039 0.550077 0.800039 Ca\n0.590296 0.198049 0.255211 Ca\n0.409704 0.801951 0.744789 Ca\n0.181062 0.521177 0.670932 Ca\n0.818938 0.478823 0.329068 Ca\n0.254696 0.272572 0.706441 Ca\n0.745304 0.727428 0.293559 Ca\n0.137181 0.594432 0.254813 Ca\n0.862819 0.405568 0.745187 Ca\n0.438246 0.675075 0.153785 Ca\n0.561754 0.324925 0.846215 Ca\n0.213634 0.364185 0.284318 Ca\n0.786366 0.635815 0.715682 Ca\n0.062852 0.824463 0.218012 Ca\n0.937148 0.175537 0.781988 Ca\n0.235967 0.306617 0.494796 Ca\n0.764033 0.693383 0.505204 Ca\n0.898681 0.307279 0.169139 Ca\n0.101319 0.692721 0.830861 Ca\n0.657612 0.012078 0.065283 Ca\n0.342388 0.987922 0.934717 Ca\n0.531214 0.382028 0.414951 Ca\n0.468786 0.617972 0.585049 Ca\n0.981373 0.070336 0.179950 Ca\n0.018627 0.929664 0.820050 Ca\n0.141905 0.641529 0.052347 Ca\n0.858095 0.358471 0.947653 Ca\n0.357725 0.923485 0.145070 Ca\n0.642275 0.076515 0.854930 Ca\n0.040824 0.893428 0.021446 Ca\n0.959176 0.106572 0.978554 Ca\n0.150082 0.543065 0.459222 Ca\n0.849918 0.456935 0.540778 Ca\n0.281803 0.170520 0.097046 Ca\n0.718197 0.829480 0.902954 Ca\n0.806162 0.543956 0.124924 Ca\n0.193838 0.456044 0.875076 Ca\n0.095696 0.730717 0.627325 Ca\n0.904304 0.269283 0.372675 Ca\n0.307382 0.036247 0.474374 Ca\n0.692618 0.963754 0.525626 Ca\n0.262008 0.219616 0.904029 Ca\n0.737992 0.780384 0.095971 Ca\n0.619963 0.162670 0.454170 Ca\n0.380037 0.837330 0.545830 Ca\n0.967244 0.024113 0.401967 Ca\n0.032756 0.975887 0.598033 Ca\n0.500000 0.500000 0.000000 Ca\n0.271605 0.014070 0.737444 Mo\n0.728395 0.985930 0.262556 Mo\n0.471358 0.602330 0.384002 Mo\n0.528642 0.397670 0.615998 Mo\n0.279804 0.120399 0.283664 Mo\n0.720196 0.879601 0.716336 Mo\n0.590555 0.243434 0.069429 Mo\n0.409445 0.756566 0.930571 Mo\n0.021898 0.741782 0.406884 Mo\n0.978102 0.258218 0.593116 Mo\n0.126780 0.381788 0.055416 Mo\n0.873220 0.618212 0.944584 Mo\n0.729648 0.023057 0.383034 N\n0.270352 0.976943 0.616966 N\n0.718486 0.324652 0.395058 N\n0.281514 0.675348 0.604942 N\n0.209829 0.797041 0.411390 N\n0.790171 0.202959 0.588610 N\n0.794021 0.127214 0.225125 N\n0.205979 0.872786 0.774876 N\n0.053076 0.293031 0.936153 N\n0.946924 0.706969 0.063847 N\n0.716930 0.199795 0.005725 N\n0.283070 0.800205 0.994275 N\n0.028523 0.422243 0.311348 N\n0.971477 0.577757 0.688652 N\n0.401271 0.059270 0.328317 N\n0.598729 0.940730 0.671683 N\n0.356119 0.483229 0.430583 N\n0.643881 0.516771 0.569417 N\n0.452729 0.249583 0.531423 N\n0.547271 0.750417 0.468577 N\n0.630499 0.614048 0.152842 N\n0.369501 0.385952 0.847158 N\n0.157750 0.153317 0.355952 N\n0.842250 0.846683 0.644048 N\n0.486056 0.102910 0.097121 N\n0.513944 0.897090 0.902879 N\n0.058068 0.146696 0.552867 N\n0.941932 0.853304 0.447133 N\n0.285982 0.502300 0.049142 N\n0.714018 0.497700 0.950858 N\n0.690072 0.356865 0.177097 N\n0.309928 0.643135 0.822903 N\n0.152211 0.044157 0.957914 N\n0.847789 0.955843 0.042086 N\n0.378913 0.441223 0.641554 N\n0.621087 0.558777 0.358446 N\n0.142119 0.087560 0.753471 N\n0.857881 0.912440 0.246529 N\n0.440644 0.112979 0.807544 N\n0.559356 0.887021 0.192456 N\n0.462041 0.297282 0.023391 N\n0.537959 0.702718 0.976609 N\n0.374896 0.599583 0.278810 N\n0.625104 0.400417 0.721190 N\n0.039317 0.372362 0.528017 N\n0.960683 0.627638 0.471983 N\n0.178055 0.010215 0.173938 N\n0.821945 0.989785 0.826062 N\n0.059667 0.333990 0.713630 N\n0.940333 0.666010 0.286370 N\n0.113658 0.268947 0.123212 N\n0.886342 0.731053 0.876788 N\n0.383153 0.262622 0.258418 N\n0.616847 0.737378 0.741582 N\n0.009607 0.458510 0.094355 N\n0.990393 0.541490 0.905645 N\n0.237516 0.756864 0.192968 O\n0.762484 0.243136 0.807032 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 122,
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"elements": [
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"volume_molar": 9.427757523185583,
"formula_full": "Sr2 Ca49 Mo12 N56 O3",
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"spacegroup": 2
},
{
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"id": "mp-1225843",
"created_at": "2022-09-04T14:47:29.763623Z",
"structure_string": "K6 Te3 H32 O28\n1.0\n7.847692 -0.090911 -2.236514\n-1.446404 9.020245 -1.958877\n-0.158335 0.009061 10.279215\nK Te H O\n6 3 32 28\ndirect\n0.382583 0.808240 0.044793 K\n0.618628 0.192166 0.956721 K\n0.991950 0.520189 0.303349 K\n0.037085 0.465919 0.707264 K\n0.415752 0.783687 0.412303 K\n0.578588 0.214539 0.587823 K\n0.127223 0.151154 0.048818 Te\n0.869734 0.843490 0.944266 Te\n0.000884 0.005903 0.500549 Te\n0.814878 0.785880 0.521333 H\n0.207507 0.234741 0.494638 H\n0.163250 0.758262 0.592571 H\n0.830032 0.258236 0.420849 H\n0.213482 0.026865 0.842897 H\n0.786329 0.973064 0.150577 H\n0.274630 0.640346 0.646688 H\n0.717272 0.367127 0.351819 H\n0.960002 0.176998 0.221045 H\n0.041353 0.823041 0.776592 H\n0.371798 0.450430 0.475663 H\n0.683298 0.524566 0.531921 H\n0.292912 0.313858 0.338377 H\n0.641985 0.653560 0.644076 H\n0.445740 0.092002 0.270576 H\n0.553183 0.907337 0.728791 H\n0.634103 0.043436 0.323796 H\n0.366374 0.959101 0.677763 H\n0.078187 0.640550 0.096437 H\n0.920056 0.357961 0.901390 H\n0.736279 0.677159 0.120921 H\n0.266745 0.319083 0.880436 H\n0.512361 0.673033 0.808870 H\n0.485164 0.328249 0.192421 H\n0.717779 0.735294 0.273472 H\n0.286161 0.260128 0.728074 H\n0.923264 0.098097 0.715871 H\n0.073224 0.906078 0.283272 H\n0.408150 0.516331 0.816167 H\n0.597305 0.483755 0.187171 H\n0.180430 0.504976 0.089077 H\n0.819901 0.494884 0.909150 H\n0.907565 0.137191 0.631441 O\n0.089524 0.870502 0.369509 O\n0.279280 0.060407 0.945307 O\n0.719126 0.935607 0.049429 O\n0.660297 0.664325 0.181072 O\n0.342921 0.332669 0.820554 O\n0.190431 0.656684 0.561672 O\n0.794058 0.357491 0.445272 O\n0.917429 0.036640 0.887678 O\n0.080614 0.957585 0.104944 O\n0.397248 0.619062 0.806822 O\n0.602590 0.380190 0.196901 O\n0.971148 0.234847 0.152287 O\n0.020408 0.756694 0.836119 O\n0.790693 0.844203 0.451237 O\n0.210921 0.161535 0.554402 O\n0.509537 0.019286 0.315409 O\n0.490740 0.982233 0.686418 O\n0.190045 0.609066 0.142854 O\n0.809800 0.391051 0.854042 O\n0.328251 0.217843 0.207725 O\n0.667080 0.777809 0.786742 O\n0.125913 0.319257 0.973350 O\n0.872225 0.677120 0.021840 O\n0.874096 0.084395 0.353448 O\n0.121582 0.926232 0.649507 O\n0.271296 0.370090 0.426512 O\n0.596622 0.586465 0.545425 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"K",
"Te",
"H",
"O"
],
"chemical_system": "H-K-O-Te",
"density": 2.520119157701195,
"density_atomic": 0.09540392799325614,
"volume": 723.2406615886657,
"volume_molar": 6.3122566194818415,
"formula_full": "K6 Te3 H32 O28",
"formula_reduced": "K6Te3(H8O7)4",
"formula_anonymous": "A3B6C28D32",
"energy": -363.00145374,
"energy_per_atom": -5.260890633913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.76545374,
"band_gap": 3.0658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.997000Z",
"spacegroup": 1
}
]
}