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{
"count": 146323,
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"results": [
{
"id": "mp-756057",
"created_at": "2022-09-04T14:45:13.869155Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
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"elements": [
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"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.46884779,
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"band_gap": 1.368,
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"is_magnetic": true,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
},
{
"id": "mp-1210610",
"created_at": "2022-09-04T14:45:15.251574Z",
"structure_string": "Mg1 Zn7 O8\n1.0\n3.293572 -5.704634 0.000000\n3.293572 5.704634 0.000000\n0.000000 0.000000 5.287024\nMg Zn O\n1 7 8\ndirect\n0.333333 0.666667 0.497084 Mg\n0.832396 0.664792 0.499013 Zn\n0.499674 0.500326 0.999877 Zn\n0.000651 0.500326 0.999877 Zn\n0.335208 0.167604 0.499013 Zn\n0.832396 0.167604 0.499013 Zn\n0.499674 0.999349 0.999877 Zn\n0.000000 0.000000 0.000835 Zn\n0.333333 0.666667 0.874802 O\n0.000000 0.000000 0.381519 O\n0.333265 0.166633 0.880254 O\n0.833367 0.166633 0.880254 O\n0.833367 0.666735 0.880254 O\n0.499008 0.500992 0.380108 O\n0.001985 0.500992 0.380108 O\n0.499008 0.998015 0.380108 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Zn",
"density": 5.099867385708194,
"density_atomic": 0.08053483203098818,
"volume": 198.67179947483496,
"volume_molar": 7.477684634249689,
"formula_full": "Mg1 Zn7 O8",
"formula_reduced": "MgZn7O8",
"formula_anonymous": "AB7C8",
"energy": -81.08198777999999,
"energy_per_atom": -5.0676242362499995,
"energy_above_hull": null,
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"energy_uncorrected": -75.58598778,
"band_gap": 1.0155,
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"is_magnetic": false,
"total_magnetization": 0.0001437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.103000Z",
"spacegroup": 156
},
{
"id": "mp-773075",
"created_at": "2022-09-04T14:45:22.573792Z",
"structure_string": "Li8 V8 Si24 O60\n1.0\n7.326461 -8.839434 0.000000\n7.326461 8.839434 0.000000\n0.000000 0.000000 10.349816\nLi V Si O\n8 8 24 60\ndirect\n0.996535 0.503465 0.250000 Li\n0.503465 0.996535 0.750000 Li\n0.395325 0.604675 0.744437 Li\n0.895325 0.104675 0.755563 Li\n0.604675 0.395325 0.255563 Li\n0.104675 0.895325 0.244437 Li\n0.496535 0.003465 0.250000 Li\n0.003465 0.496535 0.750000 Li\n0.241336 0.241336 0.000000 V\n0.340675 0.159325 0.250000 V\n0.159325 0.340675 0.750000 V\n0.258664 0.258664 0.500000 V\n0.741336 0.741336 0.500000 V\n0.659325 0.840675 0.750000 V\n0.840675 0.659325 0.250000 V\n0.758664 0.758664 0.000000 V\n0.033784 0.183235 0.194213 Si\n0.183235 0.033784 0.805787 Si\n0.581550 0.199315 0.459186 Si\n0.699315 0.081550 0.959186 Si\n0.199315 0.581550 0.540814 Si\n0.081550 0.699315 0.040814 Si\n0.466216 0.316765 0.694213 Si\n0.316765 0.466216 0.305787 Si\n0.259445 0.525232 0.012652 Si\n0.759445 0.025232 0.487348 Si\n0.525232 0.259445 0.987348 Si\n0.025232 0.759445 0.512652 Si\n0.474768 0.740555 0.012652 Si\n0.974768 0.240555 0.487348 Si\n0.740555 0.474768 0.987348 Si\n0.240555 0.974768 0.512652 Si\n0.533784 0.683235 0.305787 Si\n0.683235 0.533784 0.694213 Si\n0.800685 0.418450 0.459186 Si\n0.918450 0.300685 0.959186 Si\n0.418450 0.800685 0.540814 Si\n0.300685 0.918450 0.040814 Si\n0.816765 0.966216 0.194213 Si\n0.966216 0.816765 0.805787 Si\n0.244456 0.010439 0.666730 O\n0.010439 0.244456 0.333270 O\n0.166756 0.162151 0.169959 O\n0.162151 0.166756 0.830041 O\n0.089701 0.249957 0.577081 O\n0.249957 0.089701 0.422919 O\n0.410299 0.250043 0.077081 O\n0.250043 0.410299 0.922919 O\n0.333244 0.337849 0.669959 O\n0.337849 0.333244 0.330041 O\n0.513657 0.156880 0.328054 O\n0.656880 0.013657 0.828054 O\n0.156880 0.513657 0.671946 O\n0.013657 0.656880 0.171946 O\n0.497428 0.226252 0.580671 O\n0.726252 0.997428 0.080671 O\n0.997428 0.726252 0.919329 O\n0.226252 0.497428 0.419329 O\n0.097771 0.651799 0.484886 O\n0.651799 0.097771 0.515114 O\n0.597771 0.151799 0.015114 O\n0.151799 0.597771 0.984886 O\n0.255544 0.489561 0.166730 O\n0.489561 0.255544 0.833270 O\n0.054062 0.945938 0.814613 O\n0.384030 0.615970 0.971480 O\n0.674596 0.325404 0.424683 O\n0.945938 0.054062 0.185387 O\n0.825404 0.174596 0.924683 O\n0.884030 0.115970 0.528520 O\n0.615970 0.384030 0.028520 O\n0.554062 0.445938 0.685387 O\n0.445938 0.554062 0.314613 O\n0.115970 0.884030 0.471480 O\n0.325404 0.674596 0.575317 O\n0.174596 0.825404 0.075317 O\n0.510439 0.744456 0.166730 O\n0.744456 0.510439 0.833270 O\n0.402229 0.848201 0.984886 O\n0.848201 0.402229 0.015114 O\n0.902229 0.348201 0.515114 O\n0.348201 0.902229 0.484886 O\n0.273748 0.002572 0.919329 O\n0.773748 0.502572 0.580671 O\n0.002572 0.273748 0.080671 O\n0.502572 0.773748 0.419329 O\n0.986343 0.343120 0.828054 O\n0.843120 0.486343 0.328054 O\n0.486343 0.843120 0.671946 O\n0.343120 0.986343 0.171946 O\n0.666756 0.662151 0.330041 O\n0.662151 0.666756 0.669959 O\n0.589701 0.749957 0.922919 O\n0.749957 0.589701 0.077081 O\n0.750043 0.910299 0.577081 O\n0.910299 0.750043 0.422919 O\n0.837849 0.833244 0.169959 O\n0.833244 0.837849 0.830041 O\n0.989561 0.755544 0.666730 O\n0.755544 0.989561 0.333270 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.5976578246007063,
"density_atomic": 0.07459653856830602,
"volume": 1340.5447748548377,
"volume_molar": 8.072949329258341,
"formula_full": "Li8 V8 Si24 O60",
"formula_reduced": "Li2V2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -798.1351575900001,
"energy_per_atom": -7.981351575900001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -743.31515759,
"band_gap": 0.8683999999999994,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.692000Z",
"spacegroup": 64
},
{
"id": "mp-1095896",
"created_at": "2022-09-04T14:45:17.296733Z",
"structure_string": "Y1 Mg1 Pt2\n1.0\n-5.006636 5.906915 8.349174\n5.006636 -5.906915 8.349174\n5.006636 5.906915 -8.349174\nY Mg Pt\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.257527 0.257527 Pt\n0.000000 0.742473 0.742473 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt-Y",
"density": 0.8463184702410417,
"density_atomic": 0.004049950813261795,
"volume": 987.6663160702526,
"volume_molar": 148.69663948214279,
"formula_full": "Y1 Mg1 Pt2",
"formula_reduced": "YMgPt2",
"formula_anonymous": "ABC2",
"energy": -15.88973084,
"energy_per_atom": -3.97243271,
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"energy_uncorrected": -15.88973084,
"band_gap": 0.0549999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.666000Z",
"spacegroup": 71
},
{
"id": "mp-569702",
"created_at": "2022-09-04T14:45:14.750929Z",
"structure_string": "K24 P24 Se72\n1.0\n7.475556 -12.948042 0.000000\n7.475556 12.948042 0.000000\n0.000000 0.000000 19.275013\nK P Se\n24 24 72\ndirect\n0.076403 0.551508 0.543006 K\n0.975073 0.959100 0.205812 K\n0.192883 0.817065 0.699536 K\n0.691565 0.281522 0.696711 K\n0.093687 0.811345 0.362448 K\n0.475105 0.923597 0.209672 K\n0.448492 0.524895 0.876339 K\n0.188655 0.282342 0.695781 K\n0.696217 0.818196 0.702236 K\n0.040900 0.015973 0.539145 K\n0.589957 0.308435 0.363378 K\n0.717658 0.906313 0.029115 K\n0.981729 0.528854 0.872015 K\n0.574405 0.552117 0.546316 K\n0.624182 0.807117 0.366203 K\n0.471146 0.452874 0.205349 K\n0.977711 0.425595 0.212983 K\n0.447883 0.022289 0.879649 K\n0.181804 0.878022 0.035569 K\n0.121978 0.303783 0.368903 K\n0.984027 0.024927 0.872479 K\n0.182935 0.375818 0.032869 K\n0.547126 0.018271 0.538682 K\n0.718478 0.410043 0.030044 K\n0.769932 0.633824 0.340724 P\n0.866364 0.133649 0.673299 P\n0.297781 0.091667 0.232620 P\n0.795855 0.201803 0.898958 P\n0.863892 0.230068 0.007391 P\n0.866351 0.732714 0.006633 P\n0.366176 0.136108 0.674057 P\n0.373292 0.242155 0.006835 P\n0.799813 0.103121 0.232272 P\n0.908333 0.206114 0.565953 P\n0.371064 0.632347 0.675942 P\n0.401171 0.702447 0.567967 P\n0.367653 0.738717 0.009275 P\n0.868863 0.626708 0.673502 P\n0.297553 0.698723 0.901301 P\n0.798197 0.594052 0.232292 P\n0.757845 0.131137 0.340169 P\n0.303308 0.200187 0.898938 P\n0.793886 0.702219 0.899286 P\n0.267286 0.133636 0.339966 P\n0.405948 0.204145 0.565625 P\n0.896879 0.696692 0.565605 P\n0.261283 0.628936 0.342609 P\n0.301277 0.598829 0.234634 P\n0.705772 0.515251 0.677656 Se\n0.424192 0.401110 0.032485 Se\n0.820556 0.787537 0.562864 Se\n0.427427 0.298433 0.729422 Se\n0.755204 0.711169 0.177959 Se\n0.939708 0.391008 0.036756 Se\n0.221095 0.784110 0.873916 Se\n0.413852 0.791131 0.731620 Se\n0.683644 0.539032 0.895379 Se\n0.701567 0.128994 0.062755 Se\n0.961554 0.645203 0.229885 Se\n0.304112 0.540758 0.511228 Se\n0.324683 0.792861 0.562638 Se\n0.871006 0.572573 0.396088 Se\n0.931276 0.293631 0.732061 Se\n0.236646 0.695888 0.177895 Se\n0.208869 0.622721 0.064953 Se\n0.312408 0.792153 0.343831 Se\n0.955965 0.244796 0.844626 Se\n0.699518 0.043524 0.677766 Se\n0.845390 0.801123 0.343366 Se\n0.683649 0.038446 0.896551 Se\n0.796527 0.047276 0.508898 Se\n0.190853 0.932123 0.207283 Se\n0.198877 0.044268 0.676700 Se\n0.855388 0.316356 0.562046 Se\n0.419896 0.897312 0.037087 Se\n0.950566 0.055454 0.699745 Se\n0.563015 0.778905 0.540582 Se\n0.952724 0.749251 0.842231 Se\n0.976918 0.575808 0.699152 Se\n0.465087 0.262669 0.842799 Se\n0.741270 0.809147 0.873949 Se\n0.226086 0.284466 0.870447 Se\n0.451300 0.060292 0.703423 Se\n0.809479 0.294228 0.344322 Se\n0.608992 0.548700 0.370090 Se\n0.288831 0.044035 0.511293 Se\n0.797581 0.534913 0.509465 Se\n0.344007 0.300482 0.344433 Se\n0.715534 0.941620 0.203780 Se\n0.104888 0.049434 0.366411 Se\n0.067877 0.258730 0.540616 Se\n0.479746 0.687592 0.010497 Se\n0.468177 0.675317 0.229304 Se\n0.362355 0.068724 0.398727 Se\n0.914251 0.785655 0.729908 Se\n0.212463 0.033020 0.896198 Se\n0.744819 0.308905 0.870973 Se\n0.377279 0.586148 0.398286 Se\n0.207139 0.531823 0.895971 Se\n0.215890 0.436985 0.207249 Se\n0.214345 0.128596 0.063241 Se\n0.955732 0.154610 0.010033 Se\n0.944546 0.895112 0.033078 Se\n0.484749 0.190521 0.010989 Se\n0.058380 0.773914 0.537114 Se\n0.102688 0.522583 0.370420 Se\n0.459242 0.763354 0.844561 Se\n0.598890 0.023082 0.365818 Se\n0.737331 0.202419 0.176132 Se\n0.460968 0.144612 0.228713 Se\n0.207847 0.520254 0.677164 Se\n0.250749 0.203473 0.175564 Se\n0.354797 0.316351 0.563218 Se\n0.691095 0.435914 0.204307 Se\n0.564086 0.255181 0.537640 Se\n0.956476 0.655993 0.011100 Se\n0.966980 0.179444 0.229531 Se\n0.871404 0.085749 0.396575 Se\n0.477417 0.580104 0.703754 Se\n0.706369 0.637645 0.065394 Se\n",
"nsites": 120,
"nelements": 3,
"elements": [
"K",
"P",
"Se"
],
"chemical_system": "K-P-Se",
"density": 3.2783749332146126,
"density_atomic": 0.03215947661347963,
"volume": 3731.404010154259,
"volume_molar": 18.725866817981185,
"formula_full": "K24 P24 Se72",
"formula_reduced": "KPSe3",
"formula_anonymous": "ABC3",
"energy": -504.80001094,
"energy_per_atom": -4.206666757833333,
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"energy_uncorrected": -470.81601094,
"band_gap": 1.4182,
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"updated_at": "2021-11-28T01:36:56.779000Z",
"spacegroup": 144
},
{
"id": "mp-1305328",
"created_at": "2022-09-04T14:45:20.566245Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n0.020233 -1.674748 2.755367\n-1.361779 7.691691 2.999372\n-9.954647 -4.642469 -1.123688\nLi Mn Fe O\n12 2 4 12\ndirect\n0.791636 0.793179 0.192168 Li\n0.293215 0.293931 0.691860 Li\n0.805360 0.446915 0.824553 Li\n0.306032 0.947721 0.324089 Li\n0.653577 0.615875 0.325702 Li\n0.155794 0.116519 0.825599 Li\n0.970728 0.629554 0.690820 Li\n0.473774 0.130330 0.191153 Li\n0.139959 0.459251 0.191944 Li\n0.640650 0.958726 0.692515 Li\n0.473725 0.783911 0.826132 Li\n0.976071 0.284517 0.326777 Li\n0.807237 0.119077 0.506120 Mn\n0.305530 0.620823 0.005693 Mn\n0.973695 0.956918 0.010919 Fe\n0.471315 0.457408 0.510879 Fe\n0.642322 0.287481 0.009526 Fe\n0.142260 0.788907 0.509202 Fe\n0.855753 0.383790 0.628574 O\n0.354592 0.884280 0.128933 O\n0.239492 0.357721 0.883374 O\n0.739747 0.857807 0.382883 O\n0.705084 0.545009 0.130441 O\n0.205911 0.045040 0.630998 O\n0.902665 0.692841 0.885393 O\n0.404738 0.193279 0.386271 O\n0.041925 0.218830 0.132799 O\n0.539689 0.718702 0.632071 O\n0.089766 0.531834 0.391799 O\n0.593233 0.031471 0.891499 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.595258266352354,
"density_atomic": 0.10673638392323787,
"volume": 281.06629527167837,
"volume_molar": 5.642069310059233,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -191.21935949,
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"updated_at": "2021-11-28T01:37:01.844000Z",
"spacegroup": 1
},
{
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