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{
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{
"id": "mp-675392",
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"structure_string": "Ti6 Fe14 O30\n1.0\n-5.159155 0.000000 0.000000\n2.553231 4.921676 0.000000\n-0.120797 -2.228907 -21.257446\nTi Fe O\n6 14 30\ndirect\n0.503998 0.011715 0.930616 Ti\n0.103726 0.217442 0.730725 Ti\n0.987066 0.981542 0.568319 Ti\n0.606311 0.187851 0.369726 Ti\n0.593478 0.212416 0.229775 Ti\n0.203764 0.410937 0.031823 Ti\n0.798195 0.600439 0.971051 Fe\n0.398407 0.798576 0.771961 Fe\n0.098033 0.192564 0.871411 Fe\n0.799422 0.604992 0.828521 Fe\n0.700966 0.402496 0.528057 Fe\n0.701743 0.392656 0.669536 Fe\n0.406526 0.805929 0.630162 Fe\n0.302343 0.600965 0.328950 Fe\n0.298379 0.593836 0.470298 Fe\n0.194186 0.392598 0.171325 Fe\n0.008917 0.008815 0.429181 Fe\n0.903885 0.803136 0.130640 Fe\n0.897175 0.801826 0.271645 Fe\n0.495923 0.996456 0.070675 Fe\n0.101486 0.848181 0.905174 O\n0.652117 0.900088 0.856027 O\n0.507387 0.766255 0.982676 O\n0.056661 0.428050 0.810058 O\n0.960099 0.289528 0.952794 O\n0.697573 0.052373 0.709500 O\n0.531280 0.355105 0.885406 O\n0.238588 0.098261 0.650673 O\n0.107886 0.966197 0.784002 O\n0.672698 0.640465 0.612587 O\n0.550274 0.484847 0.749364 O\n0.240146 0.232821 0.516700 O\n0.130180 0.555874 0.687174 O\n0.857038 0.312078 0.445416 O\n0.742515 0.147805 0.591733 O\n0.271186 0.841024 0.412447 O\n0.169663 0.719399 0.550608 O\n0.846938 0.420758 0.313548 O\n0.728075 0.777213 0.491496 O\n0.441281 0.490344 0.247143 O\n0.353766 0.348557 0.395497 O\n0.846961 0.052280 0.205740 O\n0.760550 0.912127 0.353809 O\n0.475619 0.620460 0.108314 O\n0.355307 0.984550 0.288196 O\n0.042834 0.684737 0.053431 O\n0.929655 0.558802 0.189616 O\n0.437923 0.240124 0.006313 O\n0.343741 0.092967 0.155940 O\n0.948127 0.161544 0.084224 O\n",
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"Ti",
"Fe",
"O"
],
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"density_atomic": 0.09263334009920192,
"volume": 539.7624650741787,
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"formula_full": "Ti6 Fe14 O30",
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"updated_at": "2021-11-28T01:37:45.808000Z",
"spacegroup": 1
},
{
"id": "mp-766938",
"created_at": "2022-09-04T14:46:41.502695Z",
"structure_string": "K6 Li4 Nb10 O30\n1.0\n12.743619 0.000000 0.000000\n0.000000 12.743619 0.000000\n0.000000 0.000000 4.171706\nK Li Nb O\n6 4 10 30\ndirect\n0.000000 0.000000 0.492982 K\n0.671919 0.171919 0.497195 K\n0.171919 0.328081 0.497195 K\n0.500000 0.500000 0.492982 K\n0.828081 0.671919 0.497195 K\n0.328081 0.828081 0.497195 K\n0.375834 0.124166 0.547029 Li\n0.875834 0.375834 0.547029 Li\n0.124166 0.624166 0.547029 Li\n0.624166 0.875834 0.547029 Li\n0.500000 0.000000 0.008096 Nb\n0.207665 0.076339 0.012726 Nb\n0.923661 0.207665 0.012726 Nb\n0.423661 0.292335 0.012726 Nb\n0.707665 0.423661 0.012726 Nb\n0.000000 0.500000 0.008096 Nb\n0.292335 0.576339 0.012726 Nb\n0.576339 0.707665 0.012726 Nb\n0.076339 0.792335 0.012726 Nb\n0.792335 0.923661 0.012726 Nb\n0.500000 0.000000 0.456904 O\n0.345750 0.003083 0.940529 O\n0.858664 0.068267 0.965769 O\n0.216332 0.080264 0.457738 O\n0.068267 0.141336 0.965769 O\n0.496917 0.154250 0.940529 O\n0.289014 0.210986 0.950694 O\n0.919736 0.216332 0.457738 O\n0.419736 0.283668 0.457738 O\n0.789014 0.289014 0.950694 O\n0.996917 0.345750 0.940529 O\n0.568267 0.358664 0.965769 O\n0.716332 0.419736 0.457738 O\n0.358664 0.431733 0.965769 O\n0.845750 0.496917 0.940529 O\n0.000000 0.500000 0.456904 O\n0.154250 0.503083 0.940529 O\n0.641336 0.568267 0.965769 O\n0.283668 0.580264 0.457738 O\n0.431733 0.641336 0.965769 O\n0.003083 0.654250 0.940529 O\n0.210986 0.710986 0.950694 O\n0.580264 0.716332 0.457738 O\n0.080264 0.783668 0.457738 O\n0.710986 0.789014 0.950694 O\n0.503083 0.845750 0.940529 O\n0.931733 0.858664 0.965769 O\n0.783668 0.919736 0.457738 O\n0.141336 0.931733 0.965769 O\n0.654250 0.996917 0.940529 O\n",
"nsites": 50,
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"elements": [
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"Nb",
"O"
],
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"density": 4.096662060255352,
"density_atomic": 0.07380244551193799,
"volume": 677.4843252573819,
"volume_molar": 8.159811938787156,
"formula_full": "K6 Li4 Nb10 O30",
"formula_reduced": "K3Li2Nb5O15",
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"energy": -407.12725668,
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"updated_at": "2021-11-28T01:37:49.497000Z",
"spacegroup": 100
},
{
"id": "mp-1097034",
"created_at": "2022-09-04T14:46:35.271213Z",
"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.850964 0.000000 0.000000\n0.000000 8.770290 0.000000\n0.000000 0.023990 12.771822\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.238327 0.774326 0.293281 Li\n0.765786 0.222735 0.286422 Li\n0.731759 0.727916 0.792971 Li\n0.268244 0.273325 0.795827 Li\n0.761673 0.774326 0.293281 Li\n0.234214 0.222735 0.286422 Li\n0.268241 0.727916 0.792971 Li\n0.731756 0.273325 0.795827 Li\n0.500000 0.001428 0.949334 Li\n0.500000 0.000362 0.431664 Li\n0.000000 0.503735 0.554320 Li\n0.000000 0.491727 0.037463 Li\n0.751750 0.750963 0.020482 Li\n0.235365 0.249521 0.031964 Li\n0.244456 0.734455 0.536237 Li\n0.754309 0.267787 0.535073 Li\n0.755544 0.734455 0.536237 Li\n0.245691 0.267787 0.535073 Li\n0.248250 0.750963 0.020482 Li\n0.764635 0.249521 0.031964 Li\n0.000000 0.499544 0.801641 Si\n0.000000 0.485652 0.316753 Si\n0.500000 0.999035 0.190050 Si\n0.500000 0.000416 0.686839 P\n0.000000 0.000324 0.502799 P\n0.500000 0.500911 0.004452 P\n0.806928 0.999074 0.411771 S\n0.193072 0.999074 0.411771 S\n0.500000 0.695673 0.911752 S\n0.500000 0.306875 0.913079 S\n0.308480 0.501530 0.094775 S\n0.691520 0.501530 0.094775 S\n0.000000 0.811475 0.597391 S\n0.000000 0.191032 0.594587 S\n0.702925 0.997780 0.095931 S\n0.297075 0.997780 0.095931 S\n0.500000 0.804329 0.596821 S\n0.500000 0.195764 0.595960 S\n0.201841 0.504094 0.402844 S\n0.798159 0.504094 0.402844 S\n0.000000 0.699511 0.901269 S\n0.000000 0.296197 0.898079 S\n0.308880 0.000660 0.777578 S\n0.691120 0.000660 0.777578 S\n0.500000 0.198102 0.284934 S\n0.500000 0.800788 0.286403 S\n0.802971 0.500367 0.703722 S\n0.197029 0.500367 0.703722 S\n0.000000 0.309783 0.205847 S\n0.000000 0.698275 0.215225 Cl\n",
"nsites": 50,
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"elements": [
"Li",
"Si",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Li-P-S-Si",
"density": 1.82388717914777,
"density_atomic": 0.050432746368986564,
"volume": 991.4193376299515,
"volume_molar": 11.940933606787066,
"formula_full": "Li20 Si3 P3 S23 Cl1",
"formula_reduced": "Li20Si3P3S23Cl",
"formula_anonymous": "AB3C3D20E23",
"energy": -231.42026104,
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"updated_at": "2021-11-28T01:37:43.786000Z",
"spacegroup": 6
},
{
"id": "mp-560092",
"created_at": "2022-09-04T14:46:35.274466Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n6.486190 0.005475 0.095900\n3.147914 7.973659 4.117116\n0.007727 -0.025204 10.760905\nRb Na Be O\n2 10 16 22\ndirect\n0.749895 0.236130 0.060683 Rb\n0.250105 0.763870 0.939317 Rb\n0.872837 0.139446 0.372944 Na\n0.753512 0.446791 0.483499 Na\n0.092988 0.362836 0.142774 Na\n0.263874 0.260070 0.460631 Na\n0.251437 0.054487 0.024253 Na\n0.246488 0.553209 0.516501 Na\n0.736126 0.739930 0.539369 Na\n0.907012 0.637164 0.857226 Na\n0.127163 0.860554 0.627056 Na\n0.748563 0.945513 0.975747 Na\n0.908832 0.843028 0.298555 Be\n0.549710 0.912997 0.724789 Be\n0.450290 0.087003 0.275211 Be\n0.725900 0.612910 0.149204 Be\n0.780384 0.110423 0.646374 Be\n0.383387 0.215402 0.728147 Be\n0.616613 0.784598 0.271853 Be\n0.495802 0.408230 0.250896 Be\n0.219616 0.889577 0.353626 Be\n0.504198 0.591770 0.749104 Be\n0.335318 0.718075 0.239452 Be\n0.091168 0.156972 0.701445 Be\n0.664682 0.281925 0.760548 Be\n0.958544 0.343292 0.785775 Be\n0.041456 0.656708 0.214225 Be\n0.274100 0.387090 0.850796 Be\n0.481239 0.231136 0.861883 O\n0.073726 0.847137 0.178009 O\n0.472229 0.241678 0.279035 O\n0.020115 0.850610 0.426741 O\n0.357913 0.040617 0.754401 O\n0.122642 0.342470 0.666764 O\n0.642087 0.959383 0.245599 O\n0.877358 0.657530 0.333236 O\n0.527771 0.758322 0.720965 O\n0.220320 0.070178 0.287192 O\n0.932597 0.645230 0.085849 O\n0.779680 0.929822 0.712808 O\n0.518761 0.768864 0.138117 O\n0.563841 0.265781 0.625894 O\n0.712564 0.436598 0.207072 O\n0.287436 0.563402 0.792928 O\n0.305398 0.540979 0.275558 O\n0.926274 0.152863 0.821991 O\n0.694602 0.459021 0.724442 O\n0.067403 0.354770 0.914151 O\n0.436159 0.734219 0.374106 O\n0.979885 0.149390 0.573259 O\n",
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],
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"volume": 557.0139172963914,
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"formula_full": "Rb2 Na10 Be16 O22",
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"spacegroup": 2
},
{
"id": "mp-677070",
"created_at": "2022-09-04T14:46:42.397932Z",
"structure_string": "V18 Ni2 O30\n1.0\n7.534096 0.000000 0.000000\n3.444539 8.121133 0.000000\n2.838948 0.381313 8.630910\nV Ni O\n18 2 30\ndirect\n0.768820 0.941164 0.321497 V\n0.130584 0.860808 0.076418 V\n0.367991 0.141087 0.920711 V\n0.732386 0.057651 0.677845 V\n0.967932 0.340004 0.520349 V\n0.267614 0.942349 0.322155 V\n0.330533 0.259973 0.280158 V\n0.632009 0.858913 0.079289 V\n0.569504 0.538929 0.122953 V\n0.869416 0.139192 0.923582 V\n0.933163 0.461222 0.879976 V\n0.231180 0.058836 0.678503 V\n0.477202 0.340989 0.514352 V\n0.522798 0.659011 0.485648 V\n0.066837 0.538778 0.120024 V\n0.430496 0.461071 0.877047 V\n0.669467 0.740027 0.719842 V\n0.032068 0.659996 0.479651 V\n0.163196 0.741385 0.723979 Ni\n0.836804 0.258615 0.276021 Ni\n0.110994 0.922068 0.861864 O\n0.328069 0.961764 0.078802 O\n0.487476 0.978115 0.741529 O\n0.906108 0.821579 0.658624 O\n0.704219 0.114300 0.465014 O\n0.927888 0.160239 0.678349 O\n0.072112 0.839761 0.321651 O\n0.295781 0.885700 0.534986 O\n0.093892 0.178421 0.341376 O\n0.512524 0.021885 0.258471 O\n0.311882 0.315971 0.060940 O\n0.519579 0.364414 0.278370 O\n0.671931 0.038236 0.921198 O\n0.889006 0.077932 0.138136 O\n0.688494 0.378213 0.939118 O\n0.110501 0.222850 0.861730 O\n0.913414 0.516604 0.661217 O\n0.130239 0.556340 0.880959 O\n0.274286 0.239229 0.523191 O\n0.489907 0.283497 0.736682 O\n0.291119 0.574016 0.532311 O\n0.708881 0.425984 0.467689 O\n0.510093 0.716503 0.263318 O\n0.725714 0.760771 0.476809 O\n0.869761 0.443660 0.119041 O\n0.086586 0.483396 0.338783 O\n0.889499 0.777150 0.138270 O\n0.311506 0.621787 0.060882 O\n0.480421 0.635586 0.721630 O\n0.688118 0.684029 0.939060 O\n",
"nsites": 50,
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"formula_full": "V18 Ni2 O30",
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"spacegroup": 2
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{
"id": "mp-1214355",
"created_at": "2022-09-04T14:46:42.239330Z",
"structure_string": "Ca2 Si16 O32\n1.0\n14.067002 0.000000 0.000000\n0.000000 6.754157 0.000000\n0.000000 3.623870 9.430073\nCa Si O\n2 16 32\ndirect\n0.722254 0.509269 0.637141 Ca\n0.277746 0.509269 0.137141 Ca\n0.648663 0.825754 0.053075 Si\n0.351337 0.825754 0.553075 Si\n0.872591 0.824253 0.090464 Si\n0.127409 0.824253 0.590464 Si\n0.627902 0.875068 0.352392 Si\n0.372098 0.875068 0.852392 Si\n0.471230 0.191687 0.353868 Si\n0.528770 0.191687 0.853868 Si\n0.504202 0.486156 0.039175 Si\n0.495798 0.486156 0.539175 Si\n0.996440 0.212632 0.416820 Si\n0.003560 0.212632 0.916820 Si\n0.973176 0.500463 0.602714 Si\n0.026824 0.500463 0.102714 Si\n0.854606 0.872644 0.391433 Si\n0.145394 0.872644 0.891433 Si\n0.885841 0.676404 0.540315 O\n0.114159 0.676404 0.040315 O\n0.920801 0.039969 0.983767 O\n0.079199 0.039969 0.483767 O\n0.901191 0.097268 0.383307 O\n0.098809 0.097268 0.883307 O\n0.617140 0.881935 0.191690 O\n0.382860 0.881935 0.691690 O\n0.884745 0.817377 0.253502 O\n0.115255 0.817377 0.753502 O\n0.388641 0.012651 0.408873 O\n0.611359 0.012651 0.908873 O\n0.449742 0.338885 0.187000 O\n0.550258 0.338885 0.687000 O\n0.924938 0.620738 0.071771 O\n0.075062 0.620738 0.571771 O\n0.582986 0.654120 0.466843 O\n0.417014 0.654120 0.966843 O\n0.575203 0.080462 0.365806 O\n0.424797 0.080462 0.865806 O\n0.738094 0.869744 0.407520 O\n0.261906 0.869744 0.907520 O\n0.959387 0.389554 0.773450 O\n0.040613 0.389554 0.273450 O\n0.470299 0.344725 0.445525 O\n0.529701 0.344725 0.945525 O\n0.600031 0.598470 0.067388 O\n0.399969 0.598470 0.567388 O\n0.967095 0.324906 0.528489 O\n0.032905 0.324906 0.028489 O\n0.762589 0.812868 0.048674 O\n0.237411 0.812868 0.548674 O\n",
"nsites": 50,
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"elements": [
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"volume": 895.958214241593,
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"formula_full": "Ca2 Si16 O32",
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},
{
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