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{
"count": 146323,
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"results": [
{
"id": "mp-1263007",
"created_at": "2022-09-04T14:46:34.364571Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
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"elements": [
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"H",
"O"
],
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"density_atomic": 0.08141208898957586,
"volume": 687.8585317614235,
"volume_molar": 7.3971087522039705,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -391.02240046,
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"is_magnetic": true,
"total_magnetization": 18.0005552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-709326",
"created_at": "2022-09-04T14:46:26.550335Z",
"structure_string": "Zn12 P12 H40 C8 N4 O52\n1.0\n5.335914 0.000000 0.000000\n0.000000 13.145250 0.000000\n0.000000 1.682292 21.728789\nZn P H C N O\n12 12 40 8 4 52\ndirect\n0.721760 0.993050 0.565494 Zn\n0.221760 0.006950 0.934506 Zn\n0.278240 0.006950 0.434506 Zn\n0.778240 0.993050 0.065494 Zn\n0.231740 0.997627 0.665378 Zn\n0.731740 0.002373 0.834622 Zn\n0.768260 0.002373 0.334622 Zn\n0.268260 0.997627 0.165378 Zn\n0.279035 0.610971 0.547385 Zn\n0.779035 0.389029 0.952615 Zn\n0.720965 0.389029 0.452615 Zn\n0.220965 0.610971 0.047385 Zn\n0.237978 0.860943 0.552865 P\n0.737978 0.139057 0.947135 P\n0.762022 0.139057 0.447135 P\n0.262022 0.860943 0.052865 P\n0.733145 0.109291 0.693531 P\n0.233145 0.890709 0.806469 P\n0.266855 0.890709 0.306469 P\n0.766855 0.109291 0.193531 P\n0.194884 0.512433 0.419609 P\n0.694884 0.487567 0.080391 P\n0.805116 0.487567 0.580391 P\n0.305116 0.512433 0.919609 P\n0.716919 0.250963 0.639849 H\n0.216919 0.749037 0.860151 H\n0.283081 0.749037 0.360151 H\n0.783081 0.250963 0.139849 H\n0.225439 0.621398 0.339295 H\n0.725439 0.378602 0.160705 H\n0.774561 0.378602 0.660705 H\n0.274561 0.621398 0.839295 H\n0.461218 0.725982 0.652107 H\n0.961218 0.274018 0.847893 H\n0.538782 0.274018 0.347893 H\n0.038782 0.725982 0.152107 H\n0.450096 0.767807 0.722231 H\n0.950096 0.232193 0.777769 H\n0.549904 0.232193 0.277769 H\n0.049904 0.767807 0.222231 H\n0.277166 0.598287 0.724664 H\n0.777166 0.401713 0.775336 H\n0.722834 0.401713 0.275336 H\n0.222834 0.598287 0.224664 H\n0.559222 0.600424 0.770054 H\n0.059222 0.399576 0.729946 H\n0.440778 0.399576 0.229946 H\n0.940778 0.600424 0.270054 H\n0.564574 0.554254 0.694515 H\n0.064574 0.445746 0.805485 H\n0.435426 0.445746 0.305485 H\n0.935426 0.554254 0.194515 H\n0.838524 0.815168 0.676775 H\n0.338524 0.184832 0.823225 H\n0.161476 0.184832 0.323225 H\n0.661476 0.815168 0.176775 H\n0.901784 0.684262 0.665047 H\n0.401784 0.315738 0.834953 H\n0.098216 0.315738 0.334953 H\n0.598216 0.684262 0.165047 H\n0.883820 0.725851 0.742149 H\n0.383820 0.274149 0.757851 H\n0.116180 0.274149 0.257851 H\n0.616180 0.725851 0.242149 H\n0.480433 0.609495 0.723513 C\n0.980433 0.390505 0.776487 C\n0.519567 0.390505 0.276487 C\n0.019567 0.609495 0.223513 C\n0.810973 0.736359 0.695048 C\n0.310973 0.263641 0.804952 C\n0.189027 0.263641 0.304952 C\n0.689027 0.736359 0.195048 C\n0.536670 0.714539 0.696705 N\n0.036670 0.285461 0.803295 N\n0.463330 0.285461 0.303295 N\n0.963330 0.714539 0.196705 N\n0.957329 0.885552 0.558117 O\n0.457329 0.114448 0.941883 O\n0.042671 0.114448 0.441883 O\n0.542671 0.885552 0.058117 O\n0.341892 0.885564 0.487103 O\n0.841892 0.114436 0.012897 O\n0.658108 0.114436 0.512897 O\n0.158108 0.885564 0.987103 O\n0.872326 0.032956 0.653066 O\n0.372326 0.967044 0.846934 O\n0.127674 0.967044 0.346934 O\n0.627674 0.032956 0.153066 O\n0.389524 0.933725 0.596392 O\n0.889524 0.066275 0.903608 O\n0.610476 0.066275 0.403608 O\n0.110476 0.933725 0.096392 O\n0.816187 0.094306 0.760614 O\n0.316187 0.905694 0.739386 O\n0.183813 0.905694 0.239386 O\n0.683813 0.094306 0.260614 O\n0.452923 0.110548 0.680025 O\n0.952923 0.889452 0.819975 O\n0.547077 0.889452 0.319975 O\n0.047077 0.110548 0.180025 O\n0.156396 0.594394 0.465222 O\n0.656396 0.405606 0.034778 O\n0.843604 0.405606 0.534778 O\n0.343604 0.594394 0.965222 O\n0.373046 0.425763 0.439958 O\n0.873046 0.574237 0.060042 O\n0.626954 0.574237 0.560042 O\n0.126954 0.425763 0.939958 O\n0.945240 0.471755 0.395606 O\n0.445240 0.528245 0.104394 O\n0.054760 0.528245 0.604394 O\n0.554760 0.471755 0.895606 O\n0.292751 0.751087 0.578379 O\n0.792751 0.248913 0.921621 O\n0.707249 0.248913 0.421621 O\n0.207249 0.751087 0.078379 O\n0.825522 0.223788 0.673650 O\n0.325522 0.776212 0.826350 O\n0.174478 0.776212 0.326350 O\n0.674478 0.223788 0.173650 O\n0.334759 0.570322 0.359530 O\n0.834759 0.429678 0.140470 O\n0.665241 0.429678 0.640470 O\n0.165241 0.570322 0.859530 O\n0.742943 0.730512 0.439633 O\n0.242943 0.269488 0.060367 O\n0.257057 0.269488 0.560367 O\n0.757057 0.730512 0.939633 O\n",
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"elements": [
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"H",
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"N",
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],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.3762381537898993,
"density_atomic": 0.08398404257163407,
"volume": 1524.0990559703362,
"volume_molar": 7.170577380653502,
"formula_full": "Zn12 P12 H40 C8 N4 O52",
"formula_reduced": "Zn3P3H10C2NO13",
"formula_anonymous": "AB2C3D3E10F13",
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"updated_at": "2021-11-28T01:37:33.608000Z",
"spacegroup": 14
},
{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
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"density": 2.5650782625449664,
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"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
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"spacegroup": 33
},
{
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"id": "mp-1199273",
"created_at": "2022-09-04T14:46:36.987092Z",
"structure_string": "Cs6 B6 H6 C18 O6 F54\n1.0\n5.772841 -9.998855 0.000000\n5.772841 9.998855 0.000000\n0.000000 0.000000 12.514233\nCs B H C O F\n6 6 6 18 6 54\ndirect\n0.666667 0.333333 0.564535 Cs\n0.333333 0.666667 0.064535 Cs\n0.333333 0.666667 0.435465 Cs\n0.666667 0.333333 0.935465 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.366350 0.033186 0.750000 B\n0.966814 0.333164 0.750000 B\n0.666836 0.633650 0.750000 B\n0.633650 0.966814 0.250000 B\n0.033186 0.666836 0.250000 B\n0.333164 0.366350 0.250000 B\n0.557994 0.067723 0.750000 H\n0.932277 0.490271 0.750000 H\n0.509729 0.442006 0.750000 H\n0.442006 0.932277 0.250000 H\n0.067723 0.509729 0.250000 H\n0.490271 0.557994 0.250000 H\n0.315350 0.939190 0.641624 C\n0.060810 0.376160 0.641624 C\n0.623840 0.684650 0.641624 C\n0.684650 0.060810 0.141624 C\n0.939190 0.623840 0.141624 C\n0.376160 0.315350 0.141624 C\n0.684650 0.060810 0.358376 C\n0.939190 0.623840 0.358376 C\n0.376160 0.315350 0.358376 C\n0.315350 0.939190 0.858376 C\n0.060810 0.376160 0.858376 C\n0.623840 0.684650 0.858376 C\n0.305220 0.134683 0.750000 C\n0.865317 0.170537 0.750000 C\n0.829463 0.694780 0.750000 C\n0.694780 0.865317 0.250000 C\n0.134683 0.829463 0.250000 C\n0.170537 0.305220 0.250000 C\n0.512415 0.119096 0.750000 O\n0.880904 0.393319 0.750000 O\n0.606681 0.487585 0.750000 O\n0.487585 0.880904 0.250000 O\n0.119096 0.606681 0.250000 O\n0.393319 0.512415 0.250000 O\n0.178616 0.859900 0.629516 F\n0.140100 0.318716 0.629516 F\n0.681284 0.821384 0.629516 F\n0.821384 0.140100 0.129516 F\n0.859900 0.681284 0.129516 F\n0.318716 0.178616 0.129516 F\n0.821384 0.140100 0.370484 F\n0.859900 0.681284 0.370484 F\n0.318716 0.178616 0.370484 F\n0.178616 0.859900 0.870484 F\n0.140100 0.318716 0.870484 F\n0.681284 0.821384 0.870484 F\n0.364986 0.851948 0.635014 F\n0.148052 0.513038 0.635014 F\n0.486962 0.635014 0.635014 F\n0.635014 0.148052 0.135014 F\n0.851948 0.486962 0.135014 F\n0.513038 0.364986 0.135014 F\n0.635014 0.148052 0.364986 F\n0.851948 0.486962 0.364986 F\n0.513038 0.364986 0.364986 F\n0.364986 0.851948 0.864986 F\n0.148052 0.513038 0.864986 F\n0.486962 0.635014 0.864986 F\n0.359050 0.014058 0.548529 F\n0.985942 0.344993 0.548529 F\n0.655007 0.640950 0.548529 F\n0.640950 0.985942 0.048529 F\n0.014058 0.655007 0.048529 F\n0.344993 0.359050 0.048529 F\n0.640950 0.985942 0.451471 F\n0.014058 0.655007 0.451471 F\n0.344993 0.359050 0.451471 F\n0.359050 0.014058 0.951471 F\n0.985942 0.344993 0.951471 F\n0.655007 0.640950 0.951471 F\n0.167097 0.072194 0.750000 F\n0.927806 0.094904 0.750000 F\n0.905096 0.832903 0.750000 F\n0.832903 0.927806 0.250000 F\n0.072194 0.905096 0.250000 F\n0.094904 0.167097 0.250000 F\n0.345306 0.219218 0.662242 F\n0.780782 0.126088 0.662242 F\n0.873912 0.654694 0.662242 F\n0.654694 0.780782 0.162242 F\n0.219218 0.873912 0.162242 F\n0.126088 0.345306 0.162242 F\n0.654694 0.780782 0.337758 F\n0.219218 0.873912 0.337758 F\n0.126088 0.345306 0.337758 F\n0.345306 0.219218 0.837758 F\n0.780782 0.126088 0.837758 F\n0.873912 0.654694 0.837758 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cs",
"B",
"H",
"C",
"O",
"F"
],
"chemical_system": "B-C-Cs-F-H-O",
"density": 2.5361148477831024,
"density_atomic": 0.06645032879869216,
"volume": 1444.688111187938,
"volume_molar": 9.062619958200306,
"formula_full": "Cs6 B6 H6 C18 O6 F54",
"formula_reduced": "CsBHC3OF9",
"formula_anonymous": "ABCDE3F9",
"energy": -551.0382626400001,
"energy_per_atom": -5.739981902500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.96826264,
"band_gap": 5.7833000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.614000Z",
"spacegroup": 176
}
]
}