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{
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{
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"structure_string": "Fe10 O19 F1\n1.0\n3.256567 -3.305738 0.000000\n3.256567 3.305738 0.000000\n0.000000 0.000000 14.815467\nFe O F\n10 19 1\ndirect\n0.993641 0.006359 0.895222 Fe\n0.998423 0.001577 0.698063 Fe\n0.999483 0.000517 0.500000 Fe\n0.998423 0.001577 0.301937 Fe\n0.993641 0.006359 0.104778 Fe\n0.498274 0.501726 0.799467 Fe\n0.499141 0.500859 0.400064 Fe\n0.499141 0.500859 0.599936 Fe\n0.498274 0.501726 0.200533 Fe\n0.520365 0.479635 0.000000 Fe\n0.805257 0.194743 0.793688 O\n0.810606 0.189394 0.598891 O\n0.810606 0.189394 0.401109 O\n0.805257 0.194743 0.206312 O\n0.818293 0.181707 0.000000 O\n0.310351 0.305616 0.899594 O\n0.306994 0.312232 0.699296 O\n0.309422 0.309970 0.500000 O\n0.306994 0.312232 0.300704 O\n0.310351 0.305616 0.100406 O\n0.694384 0.689649 0.899594 O\n0.687768 0.693006 0.699296 O\n0.690031 0.690578 0.500000 O\n0.687768 0.693006 0.300704 O\n0.694384 0.689649 0.100406 O\n0.188254 0.811746 0.795955 O\n0.187283 0.812717 0.400704 O\n0.187283 0.812717 0.599296 O\n0.188254 0.811746 0.204045 O\n0.201654 0.798346 0.000000 F\n",
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{
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"structure_string": "Ce4 B20 H28 N4 O60\n1.0\n-6.521456 0.000000 0.080536\n0.060782 0.000000 -10.941125\n0.000000 -15.736474 0.000000\nCe B H N O\n4 20 28 4 60\ndirect\n0.848748 0.638271 0.296721 Ce\n0.348748 0.138271 0.203279 Ce\n0.151252 0.361729 0.703279 Ce\n0.651252 0.861729 0.796721 Ce\n0.741054 0.910163 0.039853 B\n0.241054 0.410163 0.460147 B\n0.258946 0.089837 0.960147 B\n0.758946 0.589837 0.539853 B\n0.526111 0.860278 0.165181 B\n0.026111 0.360278 0.334819 B\n0.473889 0.139722 0.834819 B\n0.973889 0.639722 0.665181 B\n0.863694 0.962599 0.184474 B\n0.363694 0.462599 0.315526 B\n0.136306 0.037401 0.815526 B\n0.636306 0.537401 0.684474 B\n0.160706 0.820668 0.208857 B\n0.660706 0.320668 0.291143 B\n0.839294 0.179332 0.791143 B\n0.339294 0.679332 0.708857 B\n0.405470 0.650637 0.219160 B\n0.905470 0.150637 0.280840 B\n0.594530 0.349363 0.780840 B\n0.094530 0.849363 0.719160 B\n0.902760 0.960238 0.940021 H\n0.402760 0.460238 0.559979 H\n0.097240 0.039762 0.059979 H\n0.597240 0.539762 0.440021 H\n0.487341 0.561713 0.097136 H\n0.987341 0.061713 0.402864 H\n0.512659 0.438287 0.902864 H\n0.012659 0.938287 0.597136 H\n0.241478 0.593907 0.100750 H\n0.741478 0.093907 0.399250 H\n0.758522 0.406093 0.899250 H\n0.258522 0.906093 0.600750 H\n0.657813 0.880784 0.327502 H\n0.157813 0.380784 0.172498 H\n0.342187 0.119216 0.672498 H\n0.842187 0.619216 0.827502 H\n0.697731 0.837344 0.422496 H\n0.197731 0.337344 0.077504 H\n0.302269 0.162656 0.577504 H\n0.802269 0.662656 0.922496 H\n0.061281 0.700950 0.471982 H\n0.561281 0.200950 0.028018 H\n0.938719 0.299050 0.528018 H\n0.438719 0.799050 0.971982 H\n0.242104 0.722981 0.405026 H\n0.742104 0.222981 0.094974 H\n0.757896 0.277019 0.594974 H\n0.257896 0.777019 0.905026 H\n0.862495 0.585511 0.076631 N\n0.362495 0.085511 0.423369 N\n0.137505 0.414489 0.923369 N\n0.637505 0.914489 0.576631 N\n0.772468 0.912454 0.952291 O\n0.272468 0.412453 0.547709 O\n0.227532 0.087546 0.047709 O\n0.727532 0.587546 0.452291 O\n0.566570 0.856094 0.071348 O\n0.066570 0.356094 0.428652 O\n0.433430 0.143906 0.928652 O\n0.933430 0.643906 0.571348 O\n0.889992 0.963245 0.090262 O\n0.389992 0.463245 0.409738 O\n0.110008 0.036755 0.909738 O\n0.610008 0.536755 0.590262 O\n0.646811 0.958225 0.206337 O\n0.146811 0.458225 0.293663 O\n0.353189 0.041775 0.793663 O\n0.853189 0.541775 0.706337 O\n0.563657 0.738895 0.202061 O\n0.063657 0.238895 0.297939 O\n0.436343 0.261105 0.797939 O\n0.936343 0.761105 0.702061 O\n0.959118 0.848072 0.219181 O\n0.459118 0.348072 0.280819 O\n0.040882 0.151928 0.780819 O\n0.540882 0.651928 0.719181 O\n0.308392 0.898972 0.178175 O\n0.808392 0.398972 0.321825 O\n0.691608 0.101028 0.821825 O\n0.191608 0.601028 0.678175 O\n0.203406 0.702215 0.234088 O\n0.703406 0.202215 0.265912 O\n0.796594 0.297785 0.765912 O\n0.296594 0.797785 0.734088 O\n0.476220 0.570005 0.283660 O\n0.976220 0.070005 0.216340 O\n0.523780 0.429995 0.716340 O\n0.023780 0.929995 0.783660 O\n0.363876 0.567464 0.134676 O\n0.863876 0.067464 0.365324 O\n0.636124 0.432536 0.865324 O\n0.136124 0.932536 0.634676 O\n0.854723 0.542748 0.151880 O\n0.354723 0.042748 0.348120 O\n0.145277 0.457252 0.848120 O\n0.645277 0.957252 0.651880 O\n0.028243 0.631407 0.047554 O\n0.528243 0.131407 0.452446 O\n0.971757 0.368593 0.952446 O\n0.471757 0.868593 0.547554 O\n0.703650 0.581233 0.030377 O\n0.203650 0.081233 0.469623 O\n0.296350 0.418767 0.969623 O\n0.796350 0.918767 0.530377 O\n0.093760 0.716396 0.411214 O\n0.593760 0.216396 0.088786 O\n0.906240 0.283604 0.588786 O\n0.406240 0.783604 0.911214 O\n0.660706 0.808861 0.365066 O\n0.160706 0.308861 0.134934 O\n0.339294 0.191139 0.634934 O\n0.839294 0.691139 0.865066 O\n",
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"structure_string": "Mg1 Mo6 O16\n1.0\n6.234118 -0.021884 0.061181\n-3.135565 5.409401 0.014211\n0.102310 0.086981 9.597447\nMg Mo O\n1 6 16\ndirect\n0.348217 0.675963 0.530234 Mg\n0.645277 0.785504 0.232984 Mo\n0.866733 0.201079 0.743959 Mo\n0.120507 0.310656 0.258088 Mo\n0.803401 0.666686 0.742974 Mo\n0.337836 0.136539 0.743516 Mo\n0.196990 0.868162 0.257892 Mo\n0.817201 0.121886 0.156141 O\n0.679309 0.861951 0.644525 O\n0.189934 0.328557 0.641831 O\n0.852091 0.691762 0.154855 O\n0.309878 0.191130 0.160735 O\n0.147162 0.818887 0.641476 O\n0.530860 0.487400 0.851029 O\n0.054467 0.519227 0.367799 O\n0.482652 0.943967 0.368075 O\n0.502996 0.038922 0.852165 O\n0.975869 0.991858 0.362496 O\n0.996857 0.997688 0.843948 O\n0.347677 0.668193 0.134852 O\n0.954636 0.463775 0.851606 O\n0.488218 0.539285 0.371601 O\n0.674153 0.336762 0.628751 O\n",
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],
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"formula_full": "Mg1 Mo6 O16",
"formula_reduced": "Mg(Mo3O8)2",
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"spacegroup": 1
},
{
"id": "mp-1235237",
"created_at": "2022-09-04T14:45:01.732354Z",
"structure_string": "Li1 Pr2 Zn2 P2 O2\n1.0\n3.998527 0.028961 10.196083\n1.951411 3.490135 10.196083\n0.048967 0.028961 10.951983\nLi Pr Zn P O\n1 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.611108 0.611108 0.611108 Pr\n0.388892 0.388892 0.388892 Pr\n0.195710 0.195710 0.195710 Zn\n0.804290 0.804290 0.804290 Zn\n0.116295 0.116295 0.116295 P\n0.883705 0.883705 0.883705 P\n0.692237 0.692237 0.692237 O\n0.307763 0.307763 0.307763 O\n",
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],
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"density": 5.689062946007372,
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"volume": 149.8877874528099,
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"formula_full": "Li1 Pr2 Zn2 P2 O2",
"formula_reduced": "LiPr2Zn2(PO)2",
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"energy": -48.69653948000001,
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"updated_at": "2021-11-28T01:36:48.832000Z",
"spacegroup": 166
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
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],
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"formula_full": "Ca32 Ti12 Mn20 O92",
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{
"id": "mp-980749",
"created_at": "2022-09-04T14:45:09.287527Z",
"structure_string": "V1 Fe1 Ru2\n1.0\n0.000000 3.006636 3.006636\n3.006636 0.000000 3.006636\n3.006636 3.006636 0.000000\nV Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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],
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"formula_full": "V1 Fe1 Ru2",
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{
"id": "mp-1520308",
"created_at": "2022-09-04T14:45:15.856367Z",
"structure_string": "Na1 La1 Zr1 Fe1 O6\n1.0\n-0.000000 -4.005650 -4.005650\n4.005650 -0.000000 -4.005650\n4.005650 -4.005650 -0.000000\nNa La Zr Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.758000 0.242000 0.242000 O\n0.242000 0.758000 0.758000 O\n0.758000 0.242000 0.758000 O\n0.242000 0.758000 0.242000 O\n0.758000 0.758000 0.242000 O\n0.242000 0.242000 0.758000 O\n",
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"formula_full": "Na1 La1 Zr1 Fe1 O6",
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}
]
}