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{
"id": "mp-1223531",
"created_at": "2022-09-04T14:39:05.664134Z",
"structure_string": "K1 As4 H3 O12\n1.0\n5.149202 0.006901 1.017211\n0.065165 6.433545 3.198035\n-0.054210 0.032103 7.795633\nK As H O\n1 4 3 12\ndirect\n0.002321 0.995082 0.000793 K\n0.403580 0.879766 0.429289 As\n0.594619 0.124498 0.568965 As\n0.839367 0.685527 0.680211 As\n0.154004 0.324749 0.310552 As\n0.507804 0.659868 0.283602 H\n0.492007 0.338950 0.719202 H\n0.970765 0.494451 0.981989 H\n0.113769 0.709998 0.506518 O\n0.889363 0.283620 0.499462 O\n0.580075 0.630186 0.602435 O\n0.418274 0.368893 0.395421 O\n0.511891 0.813982 0.230728 O\n0.485750 0.185323 0.770560 O\n0.877588 0.462399 0.887296 O\n0.098270 0.534826 0.108077 O\n0.308772 0.961564 0.625946 O\n0.696675 0.033586 0.377535 O\n0.771238 0.887797 0.745866 O\n0.228870 0.110934 0.257553 O\n",
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{
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"structure_string": "Li12 V6 P16 O58\n1.0\n4.919187 8.489973 0.000000\n-4.919187 8.489973 0.000000\n0.000000 0.144253 14.035886\nLi V P O\n12 6 16 58\ndirect\n0.344296 0.896146 0.937803 Li\n0.333158 0.764933 0.438837 Li\n0.765508 0.904792 0.442746 Li\n0.904792 0.765508 0.942746 Li\n0.764933 0.333158 0.938837 Li\n0.086531 0.682780 0.562237 Li\n0.896146 0.344296 0.437803 Li\n0.336582 0.323971 0.392004 Li\n0.323971 0.336582 0.892004 Li\n0.682780 0.086531 0.062237 Li\n0.050544 0.980223 0.002803 Li\n0.980223 0.050544 0.502803 Li\n0.998101 0.560550 0.752112 V\n0.002110 0.432674 0.242635 V\n0.434555 0.566258 0.250474 V\n0.566258 0.434555 0.750474 V\n0.432674 0.002110 0.742635 V\n0.560550 0.998101 0.252112 V\n0.313814 0.913277 0.156535 P\n0.311739 0.772361 0.656005 P\n0.775914 0.914333 0.656961 P\n0.664141 0.669565 0.870593 P\n0.669565 0.664141 0.370593 P\n0.914333 0.775914 0.156961 P\n0.090149 0.680067 0.341222 P\n0.772361 0.311739 0.156005 P\n0.219298 0.692336 0.841138 P\n0.913277 0.313814 0.656535 P\n0.088385 0.213966 0.838671 P\n0.332758 0.337391 0.632041 P\n0.337391 0.332758 0.132041 P\n0.213966 0.088385 0.338671 P\n0.692336 0.219298 0.341138 P\n0.680067 0.090149 0.841222 P\n0.205688 0.990228 0.419036 O\n0.334298 0.914389 0.662871 O\n0.211967 0.799508 0.918626 O\n0.339981 0.745485 0.173936 O\n0.470134 0.911149 0.170282 O\n0.516969 0.816209 0.826039 O\n0.620941 0.911925 0.668145 O\n0.764901 0.997269 0.928409 O\n0.746785 0.919999 0.164383 O\n0.517646 0.668597 0.335635 O\n0.469568 0.619819 0.672509 O\n0.669660 0.815612 0.327674 O\n0.662230 0.678737 0.976402 O\n0.678737 0.662230 0.476402 O\n0.815612 0.669660 0.827674 O\n0.619819 0.469568 0.172509 O\n0.668597 0.517646 0.835635 O\n0.919999 0.746785 0.664383 O\n0.006915 0.789146 0.249606 O\n0.997269 0.764901 0.428409 O\n0.990608 0.790576 0.067002 O\n0.911925 0.620941 0.168145 O\n0.816209 0.516969 0.326039 O\n0.081804 0.657413 0.847027 O\n0.911149 0.470134 0.670282 O\n0.745485 0.339981 0.673936 O\n0.194737 0.783972 0.740957 O\n0.233289 0.768086 0.564671 O\n0.799508 0.211967 0.418626 O\n0.257689 0.657866 0.345249 O\n0.105766 0.516473 0.328148 O\n0.914389 0.334298 0.162871 O\n0.184471 0.487221 0.673087 O\n0.099790 0.367829 0.831734 O\n0.990228 0.205688 0.919036 O\n0.979724 0.235558 0.561884 O\n0.017579 0.195349 0.739835 O\n0.076501 0.257507 0.341329 O\n0.331511 0.477623 0.176918 O\n0.372760 0.530806 0.834697 O\n0.188404 0.328429 0.172723 O\n0.343392 0.327140 0.025397 O\n0.327140 0.343392 0.525397 O\n0.328429 0.188404 0.672723 O\n0.530806 0.372760 0.334697 O\n0.477623 0.331511 0.676918 O\n0.257507 0.076501 0.841329 O\n0.195349 0.017579 0.239835 O\n0.235558 0.979724 0.061884 O\n0.367829 0.099790 0.331734 O\n0.487221 0.184471 0.173087 O\n0.516473 0.105766 0.828148 O\n0.657866 0.257689 0.845249 O\n0.768086 0.233289 0.064671 O\n0.783972 0.194737 0.240957 O\n0.657413 0.081804 0.347027 O\n0.790576 0.990608 0.567002 O\n0.789146 0.006915 0.749606 O\n",
"nsites": 92,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5671685449672244,
"density_atomic": 0.07847265708330481,
"volume": 1172.3828836627115,
"volume_molar": 7.674189945686471,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -693.5216923300001,
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"updated_at": "2021-11-28T01:34:28.939000Z",
"spacegroup": 9
},
{
"id": "mp-1217266",
"created_at": "2022-09-04T14:39:05.673717Z",
"structure_string": "Ti1 Mo2 S4\n1.0\n1.607482 6.522833 0.000000\n-1.607482 6.522833 0.000000\n0.000000 2.506786 5.472505\nTi Mo S\n1 2 4\ndirect\n0.742696 0.742696 0.317765 Ti\n0.257677 0.257677 0.684254 Mo\n0.001660 0.001660 0.992708 Mo\n0.894451 0.894451 0.443730 S\n0.105073 0.105073 0.558512 S\n0.638093 0.638093 0.028320 S\n0.360349 0.360349 0.974710 S\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Mo-S-Ti",
"density": 5.3248409006496855,
"density_atomic": 0.06099573923207837,
"volume": 114.76211433992455,
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"formula_full": "Ti1 Mo2 S4",
"formula_reduced": "Ti(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -54.28652033,
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"updated_at": "2021-11-28T01:34:32.933000Z",
"spacegroup": 8
},
{
"id": "mp-1211067",
"created_at": "2022-09-04T14:39:06.291229Z",
"structure_string": "Li2 Tm4 Br10\n1.0\n3.330217 9.171285 0.000000\n-3.330217 9.171285 0.000000\n0.000000 2.225775 7.672344\nLi Tm Br\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.172711 0.725261 0.968646 Tm\n0.827289 0.274739 0.031354 Tm\n0.274739 0.827289 0.531354 Tm\n0.725261 0.172711 0.468646 Tm\n0.111198 0.888802 0.250000 Br\n0.888802 0.111198 0.750000 Br\n0.870831 0.742718 0.108488 Br\n0.129169 0.257282 0.891512 Br\n0.257282 0.129169 0.391512 Br\n0.742718 0.870831 0.608488 Br\n0.672299 0.510942 0.321060 Br\n0.327701 0.489058 0.678940 Br\n0.489058 0.327701 0.178940 Br\n0.510942 0.672299 0.821060 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.274526672101899,
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"volume": 468.6631264439802,
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"formula_full": "Li2 Tm4 Br10",
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"updated_at": "2021-11-28T01:34:33.375000Z",
"spacegroup": 15
},
{
"id": "mp-1245623",
"created_at": "2022-09-04T14:39:06.298117Z",
"structure_string": "Li2 Mn4 N6\n1.0\n5.464041 -0.012166 0.000000\n-2.743021 4.750514 0.000000\n0.000000 0.000000 4.951892\nLi Mn N\n2 4 6\ndirect\n0.000000 0.665564 0.461128 Li\n0.000000 0.334436 0.961128 Li\n0.338108 0.330702 0.489606 Mn\n0.661891 0.992594 0.489606 Mn\n0.661891 0.669298 0.989606 Mn\n0.338108 0.007406 0.989606 Mn\n0.380607 0.337417 0.855966 N\n0.619393 0.956809 0.855966 N\n0.619393 0.662583 0.355966 N\n0.380607 0.043191 0.355966 N\n0.000000 0.719278 0.919727 N\n0.000000 0.280722 0.419727 N\n",
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],
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"density": 4.109266256488768,
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"formula_full": "Li2 Mn4 N6",
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"spacegroup": 36
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{
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"structure_string": "Mn1 In1 F3\n1.0\n-0.006733 -4.307643 -0.057628\n-4.308850 0.003931 -0.025375\n0.017780 0.036710 -4.309507\nMn In F\n1 1 3\ndirect\n0.488249 0.498562 0.495029 Mn\n0.994926 0.996346 0.990508 In\n0.482817 0.999331 0.499761 F\n0.987352 0.505279 0.508084 F\n0.486656 0.500476 0.996621 F\n",
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{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
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{
"id": "mp-1035986",
"created_at": "2022-09-04T14:39:05.688388Z",
"structure_string": "Y1 Mg14 Zn1 O16\n1.0\n8.716976 0.000000 0.000000\n0.000000 8.716976 0.000000\n0.000000 0.000000 4.350721\nY Mg Zn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264133 0.000000 0.500000 Mg\n0.735867 0.000000 0.500000 Mg\n0.252910 0.500000 0.500000 Mg\n0.747090 0.500000 0.500000 Mg\n0.000000 0.264133 0.500000 Mg\n0.500000 0.252910 0.500000 Mg\n0.000000 0.735867 0.500000 Mg\n0.500000 0.747090 0.500000 Mg\n0.259090 0.259090 0.000000 Mg\n0.740910 0.259090 0.000000 Mg\n0.259090 0.740910 0.000000 Mg\n0.740910 0.740910 0.000000 Mg\n0.500000 0.500000 0.000000 Zn\n0.000000 0.257299 0.000000 O\n0.500000 0.236664 0.000000 O\n0.000000 0.742701 0.000000 O\n0.500000 0.763336 0.000000 O\n0.247365 0.247365 0.500000 O\n0.752635 0.247365 0.500000 O\n0.247365 0.752635 0.500000 O\n0.752635 0.752635 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257299 0.000000 0.000000 O\n0.742701 0.000000 0.000000 O\n0.236664 0.500000 0.000000 O\n0.763336 0.500000 0.000000 O\n",
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