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{
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{
"id": "mp-34578",
"created_at": "2022-09-04T14:47:03.391902Z",
"structure_string": "Ba8 Y6 F34\n1.0\n9.425302 0.000000 0.000000\n2.756293 9.016663 0.000000\n2.773428 2.083818 8.822799\nBa Y F\n8 6 34\ndirect\n0.108304 0.688462 0.953139 Ba\n0.730953 0.735809 0.733325 Ba\n0.942315 0.114649 0.685490 Ba\n0.312873 0.052156 0.888728 Ba\n0.685749 0.944850 0.116365 Ba\n0.049715 0.886308 0.314487 Ba\n0.262301 0.269072 0.267917 Ba\n0.887524 0.312146 0.054617 Ba\n0.531525 0.391247 0.837613 Y\n0.390761 0.839425 0.532093 Y\n0.160081 0.469296 0.609038 Y\n0.813398 0.526801 0.392602 Y\n0.608911 0.183170 0.464856 Y\n0.472972 0.604914 0.174612 Y\n0.001296 0.994808 0.004630 F\n0.544114 0.817322 0.988105 F\n0.860268 0.863421 0.862307 F\n0.636416 0.511204 0.957504 F\n0.987956 0.547388 0.817206 F\n0.735355 0.217411 0.916169 F\n0.811959 0.988441 0.548283 F\n0.508064 0.964614 0.637479 F\n0.217605 0.913298 0.736301 F\n0.456707 0.650308 0.733922 F\n0.305535 0.410926 0.786215 F\n0.740188 0.451689 0.655147 F\n0.956781 0.639563 0.514851 F\n0.592764 0.208057 0.699885 F\n0.085068 0.263732 0.781950 F\n0.648765 0.743196 0.454691 F\n0.213986 0.695862 0.584232 F\n0.566667 0.475368 0.445829 F\n0.823377 0.279957 0.403570 F\n0.348350 0.266022 0.543524 F\n0.909117 0.731361 0.226640 F\n0.416722 0.793825 0.301786 F\n0.037890 0.364671 0.491045 F\n0.263929 0.543232 0.351495 F\n0.714569 0.596128 0.178495 F\n0.548250 0.341827 0.244908 F\n0.778405 0.086016 0.266644 F\n0.486133 0.044968 0.363072 F\n0.181889 0.012451 0.454385 F\n0.266704 0.776450 0.092402 F\n0.011271 0.453543 0.183844 F\n0.359778 0.490214 0.040222 F\n0.139532 0.136699 0.137775 F\n0.451507 0.184421 0.013106 F\n",
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"Y",
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],
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},
{
"id": "mp-1245122",
"created_at": "2022-09-04T14:48:27.085477Z",
"structure_string": "Zn50 S50\n1.0\n12.730745 0.127760 0.158478\n0.142963 13.291043 -0.625080\n0.140836 -0.659159 13.926264\nZn S\n50 50\ndirect\n0.328141 0.708752 0.206978 Zn\n0.388513 0.409728 0.481451 Zn\n0.934369 0.912290 0.733378 Zn\n0.621943 0.158444 0.072305 Zn\n0.282255 0.015606 0.424177 Zn\n0.598980 0.949174 0.948368 Zn\n0.770053 0.176124 0.360548 Zn\n0.075090 0.172886 0.312345 Zn\n0.767928 0.464953 0.753362 Zn\n0.814308 0.924948 0.205595 Zn\n0.498677 0.238527 0.868620 Zn\n0.720134 0.667371 0.927030 Zn\n0.200013 0.392542 0.660695 Zn\n0.840552 0.974831 0.977019 Zn\n0.721105 0.765267 0.729441 Zn\n0.715230 0.449618 0.075275 Zn\n0.484286 0.564549 0.015096 Zn\n0.066920 0.098107 0.782391 Zn\n0.206635 0.159297 0.979403 Zn\n0.994198 0.668592 0.835157 Zn\n0.290399 0.928504 0.032024 Zn\n0.171365 0.880720 0.883952 Zn\n0.621517 0.295717 0.574002 Zn\n0.271562 0.823923 0.565947 Zn\n0.901309 0.774926 0.490081 Zn\n0.105718 0.848449 0.051374 Zn\n0.573647 0.416899 0.873043 Zn\n0.964920 0.170102 0.599925 Zn\n0.767218 0.174416 0.799431 Zn\n0.493544 0.336026 0.719824 Zn\n0.781374 0.507325 0.511286 Zn\n0.333890 0.140990 0.733686 Zn\n0.009123 0.118026 0.151891 Zn\n0.439676 0.153493 0.104293 Zn\n0.325494 0.648748 0.736372 Zn\n0.366465 0.740145 0.888696 Zn\n0.716199 0.011635 0.556619 Zn\n0.267060 0.598694 0.415733 Zn\n0.165567 0.586534 0.000047 Zn\n0.206934 0.030691 0.265129 Zn\n0.918963 0.629899 0.132888 Zn\n0.604761 0.904192 0.391102 Zn\n0.273760 0.389520 0.876812 Zn\n0.148866 0.778082 0.323299 Zn\n0.043621 0.599131 0.594199 Zn\n0.895608 0.381433 0.291975 Zn\n0.984198 0.378463 0.806845 Zn\n0.035786 0.368677 0.071646 Zn\n0.423366 0.217048 0.591201 Zn\n0.460090 0.693670 0.443465 Zn\n0.451295 0.863839 0.982339 S\n0.847419 0.222471 0.213256 S\n0.922698 0.603502 0.479508 S\n0.224478 0.044998 0.837325 S\n0.194335 0.613447 0.272094 S\n0.900551 0.054779 0.839541 S\n0.210604 0.860209 0.187379 S\n0.870623 0.766636 0.261528 S\n0.532048 0.972633 0.539150 S\n0.077824 0.251524 0.713662 S\n0.023936 0.693253 0.006318 S\n0.735439 0.840470 0.886846 S\n0.066059 0.801642 0.764594 S\n0.545431 0.406911 0.040899 S\n0.827231 0.627394 0.781780 S\n0.981244 0.480831 0.191185 S\n0.960855 0.955418 0.098205 S\n0.724850 0.290326 0.137295 S\n0.443298 0.730189 0.610452 S\n0.108127 0.434873 0.935943 S\n0.583962 0.739503 0.330800 S\n0.812551 0.348191 0.855119 S\n0.274127 0.088651 0.116242 S\n0.977288 0.841555 0.358357 S\n0.343968 0.269393 0.958141 S\n0.213854 -0.000468 0.590853 S\n0.505311 0.738890 0.199677 S\n0.640274 0.302556 0.398927 S\n0.434333 0.522888 0.387012 S\n0.061016 0.508742 0.722003 S\n0.751648 0.614306 0.077359 S\n0.623306 0.118122 0.890379 S\n0.599279 0.781468 0.611365 S\n0.047810 0.003000 0.602923 S\n0.905236 0.253704 0.473999 S\n0.024055 0.325638 0.400495 S\n0.814431 0.871103 0.612460 S\n0.701330 0.998562 0.092973 S\n0.272535 0.302314 0.522912 S\n0.215457 0.653310 0.576292 S\n0.564029 0.594296 0.868177 S\n0.311514 0.825646 0.404143 S\n0.765032 0.166314 0.628153 S\n0.324564 0.646337 0.034304 S\n0.725864 0.429613 0.365040 S\n0.749956 0.003259 0.366356 S\n0.454103 0.087861 0.465770 S\n0.667142 0.463832 0.623854 S\n0.344914 0.456993 0.747121 S\n0.035025 0.206060 0.018499 S\n",
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"elements": [
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"volume": 2350.5692138375093,
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"formula_full": "Zn50 S50",
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"updated_at": "2021-11-28T01:39:35.413000Z",
"spacegroup": 1
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{
"id": "mp-1220150",
"created_at": "2022-09-04T14:41:03.524876Z",
"structure_string": "Rb8 Sb4 N8 O24 F12\n1.0\n7.823161 0.000000 0.000000\n0.000000 11.334531 0.000000\n0.000000 2.813522 11.373610\nRb Sb N O F\n8 4 8 24 12\ndirect\n0.255709 0.570980 0.866000 Rb\n0.755709 0.429020 0.134000 Rb\n0.993277 0.141362 0.513250 Rb\n0.493277 0.858638 0.486750 Rb\n0.743759 0.454279 0.645351 Rb\n0.243759 0.545721 0.354649 Rb\n0.966869 0.131501 0.927912 Rb\n0.466869 0.868499 0.072088 Rb\n0.756117 0.717020 0.828384 Sb\n0.256117 0.282980 0.171616 Sb\n0.550530 0.113002 0.705499 Sb\n0.050530 0.886998 0.294501 Sb\n0.193279 0.387046 0.658828 N\n0.693279 0.612954 0.341172 N\n0.460132 0.245865 0.937777 N\n0.960132 0.754135 0.062223 N\n0.990604 0.745376 0.567063 N\n0.490604 0.254624 0.432937 N\n0.211827 0.920094 0.771833 N\n0.711827 0.079906 0.228167 N\n0.346609 0.423706 0.645721 O\n0.846609 0.576294 0.354279 O\n0.983007 0.668196 0.665990 O\n0.483007 0.331804 0.334010 O\n0.122540 0.366538 0.759227 O\n0.622540 0.633462 0.240773 O\n0.360771 0.156895 0.961850 O\n0.860771 0.843105 0.038150 O\n0.944814 0.666893 0.009933 O\n0.444814 0.333107 0.990067 O\n0.578063 0.253437 0.862032 O\n0.078063 0.746563 0.137968 O\n0.108429 0.372254 0.570266 O\n0.608429 0.627746 0.429734 O\n0.107730 0.733079 0.494504 O\n0.607730 0.266921 0.505496 O\n0.885912 0.831322 0.540558 O\n0.385912 0.168678 0.459442 O\n0.302605 0.892936 0.691981 O\n0.802605 0.107064 0.308019 O\n0.148859 0.026547 0.755193 O\n0.648859 0.973453 0.244807 O\n0.186399 0.842649 0.867902 O\n0.686399 0.157351 0.132098 O\n0.585610 0.673560 0.717662 F\n0.085610 0.326440 0.282338 F\n0.570085 0.679090 0.946399 F\n0.070085 0.320910 0.053601 F\n0.809874 0.542084 0.867225 F\n0.309874 0.457916 0.132775 F\n0.660882 0.006075 0.617165 F\n0.160882 0.993925 0.382835 F\n0.613334 0.984985 0.848067 F\n0.113334 0.015015 0.151933 F\n0.782475 0.182964 0.708850 F\n0.282475 0.817036 0.291150 F\n",
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"spacegroup": 4
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{
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"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.567761 0.000000 0.000000\n-0.052006 10.206410 0.000000\n0.000478 -5.060613 9.130275\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.488020 0.269050 0.268801 Na\n0.011774 0.268559 0.268288 Na\n0.996080 0.736342 0.240711 Na\n0.506206 0.734745 0.237536 Na\n0.740208 0.913195 0.062765 Na\n0.740702 0.916873 0.572581 Na\n0.258478 0.078808 0.927414 Na\n0.011462 0.267174 0.752779 Na\n0.486374 0.267086 0.752611 Na\n0.975206 0.724820 0.738352 Na\n0.750390 0.344907 0.062165 Ni\n0.253799 0.654702 0.441934 Ni\n0.750397 0.347809 0.562093 Ni\n0.252913 0.655209 0.934548 Ni\n0.249502 0.419237 0.069128 P\n0.750816 0.578500 0.430006 P\n0.251901 0.426111 0.571775 P\n0.750413 0.581264 0.934439 P\n0.246666 0.936176 0.110481 C\n0.248187 0.930464 0.611203 C\n0.749804 0.065933 0.389612 C\n0.755215 0.066332 0.887479 C\n0.748092 0.123322 0.030040 O\n0.063706 0.316279 0.053941 O\n0.435872 0.318469 0.055061 O\n0.751392 0.429720 0.283808 O\n0.250728 0.460943 0.440808 O\n0.757047 0.543302 0.063121 O\n0.249395 0.567129 0.215537 O\n0.937201 0.681769 0.446242 O\n0.564949 0.678210 0.441993 O\n0.250234 0.841525 0.160543 O\n0.242580 0.838683 0.663487 O\n0.255415 0.868384 0.469130 O\n0.751025 0.923036 0.308151 O\n0.768000 0.925907 0.803842 O\n0.248999 0.078058 0.193254 O\n0.248881 0.072910 0.694004 O\n0.749319 0.126825 0.532145 O\n0.748917 0.156001 0.334170 O\n0.747900 0.160966 0.836418 O\n0.063545 0.324433 0.552724 O\n0.439132 0.326708 0.554952 O\n0.748491 0.433840 0.787346 O\n0.249530 0.454364 0.938891 O\n0.756470 0.540316 0.556950 O\n0.246966 0.572304 0.717838 O\n0.561712 0.681709 0.959054 O\n0.937500 0.682019 0.947845 O\n0.242643 0.879247 0.968871 O\n",
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"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:43:23.228983Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.639033 0.000000 0.000000\n0.032848 8.886410 0.000000\n0.016019 0.273304 10.431674\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.259417 0.919377 0.610660 Na\n0.010464 0.733605 0.879238 Na\n0.489176 0.732717 0.881006 Na\n0.009770 0.729811 0.366214 Na\n0.488472 0.729436 0.364707 Na\n0.976047 0.277888 0.625292 Na\n0.507044 0.264618 0.130133 Na\n0.996155 0.262648 0.127245 Na\n0.740178 0.085929 0.884733 Na\n0.739725 0.087374 0.395035 Na\n0.747651 0.652071 0.610603 Ni\n0.751436 0.654147 0.110604 Ni\n0.254461 0.346820 0.886036 Ni\n0.254444 0.345750 0.394055 Ni\n0.250086 0.579911 0.640212 P\n0.250148 0.578385 0.140910 P\n0.751284 0.420533 0.860718 P\n0.750488 0.418495 0.355975 P\n0.755711 0.932469 0.644197 C\n0.749962 0.935196 0.142537 C\n0.247676 0.066191 0.856499 C\n0.246728 0.063728 0.357465 C\n0.249504 0.923724 0.840831 O\n0.248784 0.921282 0.346160 O\n0.747977 0.873792 0.530196 O\n0.749185 0.877915 0.028982 O\n0.747002 0.837402 0.742251 O\n0.749290 0.840028 0.240293 O\n0.064626 0.683258 0.607521 O\n0.435682 0.679614 0.604473 O\n0.063336 0.676006 0.104523 O\n0.437975 0.674131 0.104766 O\n0.752667 0.570675 0.932818 O\n0.748036 0.567466 0.428951 O\n0.250784 0.545799 0.788880 O\n0.249448 0.544480 0.288661 O\n0.756544 0.460228 0.715176 O\n0.758815 0.455922 0.208219 O\n0.242948 0.432195 0.568475 O\n0.250167 0.428034 0.068981 O\n0.565716 0.322858 0.898579 O\n0.937052 0.319556 0.895730 O\n0.562122 0.319327 0.380846 O\n0.935511 0.318446 0.392950 O\n0.240338 0.161004 0.759881 O\n0.250476 0.158573 0.260508 O\n0.255440 0.127464 0.968224 O\n0.242518 0.122892 0.470252 O\n0.770480 0.073376 0.658201 O\n0.751210 0.077779 0.158568 O\n",
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},
{
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"id": "mp-1180004",
"created_at": "2022-09-04T14:41:14.440426Z",
"structure_string": "P8 H24 O24\n1.0\n7.569446 0.000000 0.000000\n0.000000 7.962701 0.000000\n0.000000 0.000000 10.985413\nP H O\n8 24 24\ndirect\n0.020607 0.494551 0.387887 P\n0.520607 0.505449 0.612113 P\n0.520607 0.005449 0.887887 P\n0.020607 0.994551 0.112113 P\n0.454698 0.554027 0.117437 P\n0.954698 0.445973 0.882563 P\n0.954698 0.945973 0.617437 P\n0.454698 0.054027 0.382563 P\n0.973898 0.754110 0.461811 H\n0.473898 0.245890 0.538189 H\n0.473898 0.745890 0.961811 H\n0.973898 0.254110 0.038189 H\n0.920017 0.335937 0.235618 H\n0.420017 0.664063 0.764382 H\n0.420017 0.164063 0.735618 H\n0.920017 0.835937 0.264382 H\n0.957347 0.473913 0.593594 H\n0.457347 0.526087 0.406406 H\n0.457347 0.026087 0.093594 H\n0.957347 0.973913 0.906406 H\n0.654208 0.480125 0.259562 H\n0.154208 0.519875 0.740438 H\n0.154208 0.019875 0.759562 H\n0.654208 0.980125 0.240438 H\n0.167890 0.559761 0.081341 H\n0.667890 0.440239 0.918659 H\n0.667890 0.940239 0.581341 H\n0.167890 0.059761 0.418659 H\n0.474810 0.280412 0.040411 H\n0.974810 0.719588 0.959589 H\n0.974810 0.219588 0.540411 H\n0.474810 0.780412 0.459589 H\n0.944941 0.691292 0.385521 O\n0.444941 0.308708 0.614479 O\n0.444941 0.808708 0.885521 O\n0.944941 0.191292 0.114479 O\n0.872370 0.423743 0.291067 O\n0.372370 0.576257 0.708933 O\n0.372370 0.076257 0.791067 O\n0.872370 0.923743 0.208933 O\n0.921441 0.424319 0.514305 O\n0.421441 0.575681 0.485695 O\n0.421441 0.075681 0.014305 O\n0.921441 0.924319 0.985695 O\n0.523607 0.496759 0.253325 O\n0.023607 0.503241 0.746675 O\n0.023607 0.003241 0.753325 O\n0.523607 0.996759 0.246675 O\n0.249273 0.515541 0.145324 O\n0.749273 0.484459 0.854676 O\n0.749273 0.984459 0.645324 O\n0.249273 0.015541 0.354676 O\n0.520731 0.398560 0.031055 O\n0.020731 0.601440 0.968945 O\n0.020731 0.101440 0.531055 O\n0.520731 0.898560 0.468945 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 1.645090158398179,
"density_atomic": 0.0845759986791969,
"volume": 662.1263818877527,
"volume_molar": 7.120389772567074,
"formula_full": "P8 H24 O24",
"formula_reduced": "P(HO)3",
"formula_anonymous": "AB3C3",
"energy": -327.57127248,
"energy_per_atom": -5.849487008571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.08327248,
"band_gap": 4.3716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.290000Z",
"spacegroup": 33
}
]
}