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{
"id": "mp-1182644",
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"structure_string": "Np4 Co4 S8 N24 O48\n1.0\n6.431398 0.000000 0.000000\n0.000000 12.948579 0.000000\n0.000000 0.000000 17.522742\nNp Co S N O\n4 4 8 24 48\ndirect\n0.250000 0.183170 0.950785 Np\n0.250000 0.316830 0.450785 Np\n0.750000 0.816830 0.049215 Np\n0.750000 0.683170 0.549215 Np\n0.250000 0.731459 0.830890 Co\n0.250000 0.768541 0.330890 Co\n0.750000 0.268541 0.169110 Co\n0.750000 0.231459 0.669110 Co\n0.250000 0.924546 0.065226 S\n0.250000 0.575454 0.565226 S\n0.750000 0.075454 0.934774 S\n0.750000 0.424546 0.434774 S\n0.250000 0.362730 0.839161 S\n0.250000 0.137270 0.339161 S\n0.750000 0.637270 0.160839 S\n0.750000 0.862730 0.660839 S\n0.250000 0.687093 0.913081 N\n0.250000 0.812907 0.413081 N\n0.750000 0.312907 0.086919 N\n0.750000 0.187093 0.586919 N\n0.250000 0.885826 0.760239 N\n0.250000 0.614174 0.260239 N\n0.750000 0.114174 0.239761 N\n0.750000 0.385826 0.739761 N\n0.039325 0.672334 0.785090 N\n0.460675 0.827666 0.285090 N\n0.539325 0.327666 0.214910 N\n0.960675 0.172334 0.714910 N\n0.960675 0.327666 0.214910 N\n0.539325 0.172334 0.714910 N\n0.460675 0.672334 0.785090 N\n0.039325 0.827666 0.285090 N\n0.132957 0.874243 0.823446 N\n0.367043 0.625757 0.323446 N\n0.632957 0.125757 0.176554 N\n0.867043 0.374243 0.676554 N\n0.867043 0.125757 0.176554 N\n0.632957 0.374243 0.676554 N\n0.367043 0.874243 0.823446 N\n0.132957 0.625757 0.323446 N\n0.250000 0.102927 0.868912 O\n0.250000 0.397073 0.368912 O\n0.750000 0.897073 0.131088 O\n0.750000 0.602927 0.631088 O\n0.250000 0.257920 0.035786 O\n0.250000 0.242080 0.535786 O\n0.750000 0.742080 0.964214 O\n0.750000 0.757920 0.464214 O\n0.250000 0.995996 0.507968 O\n0.250000 0.504004 0.007968 O\n0.750000 0.004004 0.492032 O\n0.750000 0.495996 0.992032 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.071303 0.863358 0.030852 O\n0.428697 0.636642 0.530852 O\n0.571303 0.136642 0.969148 O\n0.928697 0.363358 0.469148 O\n0.928697 0.136642 0.969148 O\n0.571303 0.363358 0.469148 O\n0.428697 0.863358 0.030852 O\n0.071303 0.636642 0.530852 O\n0.250000 0.027953 0.031305 O\n0.250000 0.472047 0.531305 O\n0.750000 0.972047 0.968695 O\n0.750000 0.527953 0.468695 O\n0.250000 0.922216 0.147022 O\n0.250000 0.577784 0.647022 O\n0.750000 0.077784 0.852978 O\n0.750000 0.422216 0.352978 O\n0.431725 0.310601 0.879791 O\n0.068275 0.189399 0.379791 O\n0.931725 0.689399 0.120209 O\n0.568275 0.810601 0.620209 O\n0.568275 0.689399 0.120209 O\n0.931725 0.810601 0.620209 O\n0.068275 0.310601 0.879791 O\n0.431725 0.189399 0.379791 O\n0.250000 0.338319 0.757645 O\n0.250000 0.161681 0.257645 O\n0.750000 0.661681 0.242355 O\n0.750000 0.838319 0.742355 O\n0.250000 0.474437 0.850062 O\n0.250000 0.025563 0.350062 O\n0.750000 0.525563 0.149938 O\n0.750000 0.974437 0.649938 O\n",
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],
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"formula_full": "Np4 Co4 S8 N24 O48",
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"updated_at": "2021-11-28T01:36:38.911000Z",
"spacegroup": 62
},
{
"id": "mp-1245172",
"created_at": "2022-09-04T14:41:59.191615Z",
"structure_string": "Ga50 N50\n1.0\n12.480241 0.111280 -0.043559\n0.097266 10.625632 0.080312\n-0.059030 0.081908 10.827111\nGa N\n50 50\ndirect\n0.304951 0.491974 0.396911 Ga\n0.143341 0.408680 0.289372 Ga\n0.839621 0.895666 0.018637 Ga\n0.040890 0.718054 0.716296 Ga\n0.174108 0.199903 0.080304 Ga\n0.344432 0.991708 0.744959 Ga\n0.566426 0.722298 0.787106 Ga\n0.915753 0.233070 0.408970 Ga\n0.505683 0.034651 0.410146 Ga\n0.567080 0.079639 0.121197 Ga\n0.167375 0.711595 0.491366 Ga\n0.326010 0.997548 0.123698 Ga\n0.383372 0.249977 0.259043 Ga\n0.696913 0.351459 0.283431 Ga\n0.157476 0.440279 0.627924 Ga\n0.497833 0.017482 0.908534 Ga\n0.276105 0.178165 0.612461 Ga\n0.398935 0.524578 0.786226 Ga\n0.908023 0.723576 0.529763 Ga\n0.338597 0.477579 0.098487 Ga\n0.689512 0.128767 0.493138 Ga\n0.449985 0.287022 0.560256 Ga\n0.917854 0.536530 0.351336 Ga\n0.790474 0.183802 0.814133 Ga\n0.544575 0.469021 0.369978 Ga\n0.057846 0.767817 0.988290 Ga\n0.801576 0.608061 0.142683 Ga\n0.339124 0.710134 0.268658 Ga\n0.644235 0.810210 0.028294 Ga\n0.789145 0.120657 0.127741 Ga\n0.935348 0.453972 0.808046 Ga\n0.998783 0.224594 0.613722 Ga\n0.317265 0.962861 0.492354 Ga\n0.680450 0.631227 0.552629 Ga\n0.955359 0.754006 0.252299 Ga\n0.147990 0.524659 0.891860 Ga\n0.629254 0.428236 0.753001 Ga\n0.689549 0.904591 0.718975 Ga\n0.819151 0.647996 0.831621 Ga\n0.709143 0.831714 0.290008 Ga\n0.784145 0.400725 0.589594 Ga\n0.919510 0.318610 0.156473 Ga\n0.999689 0.065750 0.079552 Ga\n0.850955 0.007646 0.395789 Ga\n0.539984 0.531522 0.050866 Ga\n0.245152 0.781569 0.732701 Ga\n0.278496 0.747237 0.970982 Ga\n0.432923 0.699154 0.536286 Ga\n0.558719 0.137555 0.706155 Ga\n0.669276 0.357703 0.029884 Ga\n0.528587 0.540525 0.544829 N\n0.162185 0.005276 0.831730 N\n0.579203 0.859173 0.389011 N\n0.715292 0.077650 0.680720 N\n0.851523 0.828440 0.379771 N\n0.718469 0.722657 0.707870 N\n0.889177 0.305877 0.715854 N\n0.313671 0.787346 0.436867 N\n0.195342 0.064744 0.324395 N\n0.439461 0.317606 0.857884 N\n0.660582 0.220222 0.155910 N\n0.537549 0.563286 0.859145 N\n0.324237 0.628208 0.656789 N\n0.828527 0.562696 0.498568 N\n0.209994 0.332697 0.842421 N\n0.104184 0.930031 0.493892 N\n0.986237 0.373921 0.314901 N\n0.479372 0.959745 0.628626 N\n0.419068 0.359098 0.390213 N\n0.788669 0.725710 0.988383 N\n0.089277 0.651924 0.150622 N\n0.143950 0.560276 0.169834 N\n0.146328 0.972832 0.931366 N\n0.320867 0.815158 0.126810 N\n0.669967 0.666865 0.227192 N\n0.292724 0.555283 0.935913 N\n0.066990 0.532144 0.735255 N\n0.704307 0.946835 0.143697 N\n0.589104 0.683840 0.135211 N\n0.034591 0.426329 0.960332 N\n0.538867 0.860857 0.644886 N\n0.144057 0.270154 0.601158 N\n0.130416 0.140699 0.327739 N\n0.262397 0.556204 0.566474 N\n0.444385 0.084626 0.238763 N\n0.973842 0.878143 0.110560 N\n0.420666 0.256016 0.940968 N\n0.045288 0.350641 0.052549 N\n0.989037 0.043757 0.725951 N\n0.789830 0.425142 0.141301 N\n0.764005 0.290217 0.442775 N\n0.500790 0.446371 0.632637 N\n0.569802 0.766708 0.464257 N\n0.217532 0.239126 0.897876 N\n0.022040 0.977043 0.505006 N\n0.851166 0.073105 0.961963 N\n0.596258 0.875159 0.875259 N\n0.937343 0.960633 0.750547 N\n0.260496 0.322148 0.173064 N\n0.684158 0.302548 0.866403 N\n",
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"elements": [
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"density": 4.842583515624226,
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"volume": 1435.5605580792521,
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"spacegroup": 1
},
{
"id": "mp-1244884",
"created_at": "2022-09-04T14:44:56.276065Z",
"structure_string": "Ga50 N50\n1.0\n11.227449 0.046557 -0.006495\n0.055507 11.458789 0.143490\n-0.000245 0.140929 12.156154\nGa N\n50 50\ndirect\n0.908717 0.947937 0.434172 Ga\n0.083487 0.795722 0.298691 Ga\n0.793795 0.858261 -0.001454 Ga\n0.062499 0.924959 0.809269 Ga\n0.221638 0.177780 0.129086 Ga\n0.159314 0.585794 0.829688 Ga\n0.568951 0.779177 0.819337 Ga\n0.939428 0.145870 0.252241 Ga\n0.369486 0.114782 0.698289 Ga\n0.505360 0.031083 0.074929 Ga\n0.370118 0.834022 0.587350 Ga\n0.342767 0.013914 0.892653 Ga\n0.436617 0.346156 0.178919 Ga\n0.715836 0.376107 0.230849 Ga\n0.113180 0.120229 0.481693 Ga\n0.607476 0.049364 0.879928 Ga\n0.196340 0.991825 0.646719 Ga\n0.489186 0.548871 0.862913 Ga\n0.139619 0.789771 0.567734 Ga\n0.085993 0.349074 0.491280 Ga\n0.665116 0.912265 0.417655 Ga\n0.517822 0.647424 0.588373 Ga\n0.887750 0.566878 0.308267 Ga\n0.797841 0.303354 0.831048 Ga\n0.311861 0.375746 0.579912 Ga\n0.344511 0.794134 0.813709 Ga\n0.945596 0.619825 0.091364 Ga\n0.140245 0.316522 0.287987 Ga\n0.473248 0.832637 0.294158 Ga\n0.705260 0.107462 0.151707 Ga\n0.843195 0.395294 0.657807 Ga\n0.817193 0.166012 0.568221 Ga\n0.536155 0.975603 0.638530 Ga\n0.930563 0.674480 0.540675 Ga\n0.276363 0.920153 0.119962 Ga\n0.086398 0.548447 0.632786 Ga\n0.748687 0.594278 0.692698 Ga\n0.789397 0.899418 0.674813 Ga\n0.959476 0.727279 0.812811 Ga\n0.803161 0.783997 0.214429 Ga\n0.767094 0.385212 0.446938 Ga\n0.883363 0.361022 0.077950 Ga\n0.974631 0.931194 0.101160 Ga\n0.573532 0.267554 0.692092 Ga\n0.578470 0.766115 0.083359 Ga\n0.311573 0.592686 0.646452 Ga\n0.285425 0.777951 0.391243 Ga\n0.679099 0.668266 0.447428 Ga\n0.597186 0.365400 0.960965 Ga\n0.739847 0.581606 0.951618 Ga\n0.592086 0.151359 0.375520 N\n0.326775 0.347098 0.948006 N\n0.360929 0.024390 0.387432 N\n0.774528 0.992791 0.536214 N\n0.003922 0.808209 0.456452 N\n0.846643 0.736585 0.677625 N\n0.697134 0.298036 0.586889 N\n0.588605 0.630475 0.737157 N\n0.835792 0.012040 0.215568 N\n0.334803 0.626517 0.164056 N\n0.581878 0.358342 0.123117 N\n0.588529 0.668836 0.955965 N\n0.109780 0.543956 0.393654 N\n0.824276 0.567323 0.453136 N\n0.126726 0.301044 0.735899 N\n0.901846 0.020784 0.756786 N\n0.068290 0.220802 0.176305 N\n0.675523 0.677704 0.289591 N\n0.407706 0.274158 0.669280 N\n0.871107 0.686577 0.954054 N\n0.121095 0.686583 0.057568 N\n0.173100 0.685738 0.976281 N\n0.292940 0.277824 0.892899 N\n0.122528 0.912898 0.179942 N\n0.474431 0.452403 0.335087 N\n0.330074 0.613310 0.811975 N\n0.915100 0.317245 0.528678 N\n0.445485 0.875649 0.131204 N\n0.436352 0.516387 0.394769 N\n0.091972 0.458763 0.936148 N\n0.578034 0.710501 0.237913 N\n0.976626 0.094240 0.400357 N\n0.808307 0.924280 0.299625 N\n0.201143 0.586673 0.381817 N\n0.322306 0.071871 0.055806 N\n0.959231 0.697743 0.235135 N\n0.358954 0.551408 0.111118 N\n0.027883 0.466697 0.012964 N\n0.972501 0.198981 0.930791 N\n0.847549 0.491509 0.175631 N\n0.809564 0.241172 0.173332 N\n0.517089 0.211480 0.397101 N\n0.279740 0.074591 0.356683 N\n0.090607 0.211433 0.722851 N\n0.879454 0.120887 0.730042 N\n0.636927 0.226227 0.844813 N\n0.644913 0.923883 0.762613 N\n0.032711 0.120282 0.944487 N\n0.290883 0.300998 0.210453 N\n0.769116 0.413539 0.954583 N\n",
"nsites": 100,
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"elements": [
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],
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"density": 4.445846126262135,
"density_atomic": 0.06395224437422721,
"volume": 1563.6667794617706,
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"formula_full": "Ga50 N50",
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"energy": -564.68205154,
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"spacegroup": 1
},
{
"id": "mp-1221071",
"created_at": "2022-09-04T14:46:21.309438Z",
"structure_string": "Nd8 Cr6 Fe50 B4\n1.0\n8.764949 -0.016691 0.000000\n-0.016691 8.764949 0.000000\n0.000000 0.000000 12.137017\nNd Cr Fe B\n8 6 50 4\ndirect\n0.233933 0.766067 0.499463 Nd\n0.766067 0.233933 0.499463 Nd\n0.266470 0.266470 0.000491 Nd\n0.733530 0.733530 0.000491 Nd\n0.641871 0.641871 0.499571 Nd\n0.358129 0.358129 0.499571 Nd\n0.857721 0.142279 0.000694 Nd\n0.142279 0.857721 0.000694 Nd\n0.678050 0.678050 0.245120 Cr\n0.321950 0.321950 0.245120 Cr\n0.500000 0.500000 0.117303 Cr\n0.000000 0.000000 0.620327 Cr\n0.500000 0.500000 0.879252 Cr\n0.000000 0.000000 0.377796 Cr\n0.402030 0.597970 0.293884 Fe\n0.597970 0.402030 0.293884 Fe\n0.099522 0.099522 0.793947 Fe\n0.900478 0.900478 0.793947 Fe\n0.599678 0.400322 0.705525 Fe\n0.400322 0.599678 0.705525 Fe\n0.899589 0.899589 0.206661 Fe\n0.100411 0.100411 0.206661 Fe\n0.140494 0.537696 0.323810 Fe\n0.859506 0.462304 0.323810 Fe\n0.359892 0.037640 0.824130 Fe\n0.640108 0.962360 0.824130 Fe\n0.859832 0.462002 0.675589 Fe\n0.140168 0.537998 0.675589 Fe\n0.640827 0.961296 0.176452 Fe\n0.359173 0.038704 0.176452 Fe\n0.537696 0.140494 0.323810 Fe\n0.462304 0.859506 0.323810 Fe\n0.037640 0.359892 0.824130 Fe\n0.962360 0.640108 0.824130 Fe\n0.462002 0.859832 0.675589 Fe\n0.537998 0.140168 0.675589 Fe\n0.961296 0.640827 0.176452 Fe\n0.038704 0.359173 0.176452 Fe\n0.932590 0.723010 0.372752 Fe\n0.067410 0.276990 0.372752 Fe\n0.567142 0.223463 0.873522 Fe\n0.432858 0.776537 0.873522 Fe\n0.066708 0.276373 0.626380 Fe\n0.933292 0.723627 0.626380 Fe\n0.433314 0.776770 0.128619 Fe\n0.566686 0.223230 0.128619 Fe\n0.723010 0.932590 0.372752 Fe\n0.276990 0.067410 0.372752 Fe\n0.223463 0.567142 0.873522 Fe\n0.776537 0.432858 0.873522 Fe\n0.276373 0.066708 0.626380 Fe\n0.723627 0.933292 0.626380 Fe\n0.776770 0.433314 0.128619 Fe\n0.223230 0.566686 0.128619 Fe\n0.000000 0.500000 0.499108 Fe\n0.500000 0.000000 0.001063 Fe\n0.500000 0.000000 0.499108 Fe\n0.000000 0.500000 0.001063 Fe\n0.181230 0.818770 0.254146 Fe\n0.818770 0.181230 0.254146 Fe\n0.318040 0.318040 0.753726 Fe\n0.681960 0.681960 0.753726 Fe\n0.818305 0.181695 0.745858 Fe\n0.181695 0.818305 0.745858 Fe\n0.874129 0.874129 0.499395 B\n0.125871 0.125871 0.499395 B\n0.626708 0.373292 0.001500 B\n0.373292 0.626708 0.001500 B\n",
"nsites": 68,
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"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Cr-Fe-Nd",
"density": 7.660381916378117,
"density_atomic": 0.07292891299877637,
"volume": 932.4148297828178,
"volume_molar": 8.25754904656407,
"formula_full": "Nd8 Cr6 Fe50 B4",
"formula_reduced": "Nd4Cr3Fe25B2",
"formula_anonymous": "A2B3C4D25",
"energy": -546.63970598,
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"updated_at": "2021-11-28T01:37:25.829000Z",
"spacegroup": 35
},
{
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{
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